PDB-3rbm: Crystal structure of Plasmodium vivax geranylgeranylpyrophosphate...

ID or keywords:

Entry

Database: PDB / ID: 3rbm

Title

Crystal structure of Plasmodium vivax geranylgeranylpyrophosphate synthase complexed with BPH -703

Components

Farnesyl pyrophosphate synthase

Dimethylallyltranstransferase

Keywords

TRANSFERASE/TRANSFERASE INHIBITOR /

ALPHA-HELICES / ISOPRENE BIOSYNTHESIS / TRANSFERASE-TRANSFERASE INHIBITOR complex

Function / homology

Function and homology information

farnesyl diphosphate biosynthetic process /

dimethylallyltranstransferase activity /

geranyltranstransferase activity /

membrane /

metal ion binding /

cytoplasm
Similarity search - Function

Biological species

Plasmodium vivax (malaria parasite P. vivax)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.61 Å

Authors

Liu, Y.L. / No, J.H. / Oldfield, E.

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2012
Title: Lipophilic analogs of zoledronate and risedronate inhibit Plasmodium geranylgeranyl diphosphate synthase (GGPPS) and exhibit potent antimalarial activity.
Authors: No, J.H. / de Macedo Dossin, F. / Zhang, Y. / Liu, Y.L. / Zhu, W. / Feng, X. / Yoo, J.A. / Lee, E. / Wang, K. / Hui, R. / Freitas-Junior, L.H. / Oldfield, E.

History

Deposition	Mar 29, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 29, 2012	Provider: repository / Type: Initial release
Revision 1.1	May 23, 2012	Group: Database references
Revision 1.2	Sep 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	3rbm.cif.gz	581.4 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rb/3rbm ftp://data.pdbj.org/pub/pdb/validation_reports/rb/3rbm	HTTPS FTP

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Related structure data

Related structure data	3rywC 3ez3S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3ldw-2 3ez3-1 5hn7-4 5hn7-2 3cc9-1 3mav-1 5hna-2 5hn9-2 5hn7-3 4jzb-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#201 - Sep 2016 Isoprene Synthase similarity (5)

Deposited unit

A: Farnesyl pyrophosphate synthase

B: Farnesyl pyrophosphate synthase

C: Farnesyl pyrophosphate synthase

D: Farnesyl pyrophosphate synthase

hetero molecules

187 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Farnesyl pyrophosphate synthase

B: Farnesyl pyrophosphate synthase

hetero molecules

defined by author&software
93.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Farnesyl pyrophosphate synthase

D: Farnesyl pyrophosphate synthase

hetero molecules

defined by author&software
93.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	107.682, 107.952, 140.703
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D

#1: Protein	Farnesyl pyrophosphate synthase / Dimethylallyltranstransferase Mass: 46215.750 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Plasmodium vivax (malaria parasite P. vivax) Strain: Salvador I / Gene: PVX_092040 / Plasmid: P15-TEV-LIC / Production host: Escherichia coli (E. coli) / Strain (production host): DH5A / References: UniProt: A5K4U6
#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mg
#3: Chemical	ChemComp-B73 / 3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium Mass: 425.417 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₇H₃₅N₂O₆P₂
#4: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO₄
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 266 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	AUTHORS STATE THAT THE SEQUENCE IN THIS STUDY HAS BEEN CONFIRMED BY CDNA SEQUENCING

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.21 Å³/Da / Density % sol: 44.39 %
Crystal grow	pH: 8.5 Details: 100MM TRIS, 200MM LITHIUM SULFATE, 22% PEG 3,350, PH 8.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K

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Data collection

Diffraction	Mean temperature: 298 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.97856
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 14, 2010 / Details: SI(111) DOUBLE CRYSTAL MONOCHROMETER
Radiation	Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.6→50 Å / Num. obs: 50497 / % possible obs: 99.7 % / Observed criterion σ(I): 0 / Redundancy: 6.1 % / R_merge(I) obs: 0.083 / Net I/σ(I): 28.88
Reflection shell	Resolution: 2.6→2.64 Å / Redundancy: 6.2 % / R_merge(I) obs: 0.305 / Mean I/σ(I) obs: 7.29 / % possible all: 99.6

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Processing

Software

Name	Version	Classification
PHASES		phasing
REFMAC	5.5.0109	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3EZ3

3ez3

Resolution: 2.61→45.58 Å / Cor.coef. F_o:F_c: 0.925 / Cor.coef. F_o:F_c free: 0.896 / SU B: 22.209 / SU ML: 0.238 / Cross valid method: THROUGHOUT / ESU R Free: 0.337 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.253	2554	5.1 %	RANDOM
R_work	0.208	-	-	-
obs	0.21	47716	99.2 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 33.77 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.12 Å²	0 Å²	0 Å²
2-	-	0.07 Å²	0 Å²
3-	-	-	-0.19 Å²

Refinement step

Cycle: LAST / Resolution: 2.61→45.58 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11619	0	140	266	12025

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.022	11929
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.062	1.965	16137
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.859	5	1417
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.564	25.018	552
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.601	15	2097
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	25.457	15	29
X-RAY DIFFRACTION	r_chiral_restr	0.087	0.2	1805
X-RAY DIFFRACTION	r_gen_planes_refined	0.018	0.02	8799
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.308	1.5	7097
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.454	2	11453
X-RAY DIFFRACTION	r_scbond_it	2.915	3	4832
X-RAY DIFFRACTION	r_scangle_it	4.781	4.5	4684
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	A	1407	tight positional	0.11	0.05
2	B	1407	tight positional	0.12	0.05
3	C	1407	tight positional	0.1	0.05
4	D	1407	tight positional	0.1	0.05
1	A	1446	loose positional	0.13	5
2	B	1446	loose positional	0.14	5
3	C	1446	loose positional	0.12	5
4	D	1446	loose positional	0.13	5
1	A	1407	tight thermal	0.41	0.5
2	B	1407	tight thermal	0.36	0.5
3	C	1407	tight thermal	0.36	0.5
4	D	1407	tight thermal	0.35	0.5
1	A	1446	loose thermal	0.42	10
2	B	1446	loose thermal	0.41	10
3	C	1446	loose thermal	0.38	10
4	D	1446	loose thermal	0.39	10

LS refinement shell

Resolution: 2.61→2.67 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.322	187	-
R_work	0.274	3354	-
obs	-	-	96.46 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	31.0383	-26.7996	-29.638	23.1418	25.5922	28.303	3.7043	1.9723	2.1834	-3.145	-1.6491	-1.9157	-3.4612	-1.8717	-2.0553	1.0699	0.4552	0.2741	0.2048	0.1146	0.6751	-16.2992	-1.008	-25.0583
2	0.0119	-0.0165	0.2538	0.105	-0.8876	8.9527	-0.003	-0.0263	-0.0236	-0.0225	-0.0886	-0.0472	0.1827	0.2071	0.0916	0.2694	0.0515	-0.0047	0.3076	0.0537	0.3561	-17.1348	-2.1515	-10.0592
3	2.8016	1.1082	-0.1318	1.0932	-0.888	5.891	0.063	-0.2437	-0.1847	-0.1102	-0.0999	-0.1698	0.2939	0.0222	0.0369	0.2755	0.0518	0.0005	0.2705	0.0288	0.3024	-20.7359	-7.8267	3.104
4	0.183	0.2767	-0.1321	0.4324	-0.2175	0.126	-0.0504	0.0018	0.0123	-0.0682	0.0416	0.0184	0.0689	-0.0381	0.0088	0.3257	0.0132	0.0138	0.299	-0.0199	0.2954	-24.3498	2.1474	-18.7647
5	2.9466	-2.4689	1.1032	3.3652	-2.7096	2.8808	0.0546	0.0255	0.1065	-0.1656	-0.2727	-0.2368	0.1832	0.4038	0.2181	0.2505	-0.0097	0.0432	0.3305	-0.0017	0.3033	-7.1765	8.6525	-26.1531
6	0.2219	0.1205	-0.1709	0.317	0.028	0.3944	-0.0012	0.0242	0.0188	-0.0056	0.0106	0.0134	0.0584	-0.0066	-0.0094	0.3036	0.0093	0.0023	0.2988	0.0073	0.2979	-30.2092	3.6372	-11.8026
7	4.5299	1.4073	5.1812	2.4227	-0.4774	8.9232	-0.0981	0.1197	0.0168	0.1983	0.1408	-0.1401	-0.0338	0.2094	-0.0427	0.2522	0.0045	0.0013	0.3499	0.0066	0.2997	-6.9663	14.4792	-11.1134
8	3.8573	-0.9498	0.3675	0.2371	-0.091	0.0523	0.0105	-0.1311	0.0034	-0.0156	0.0098	0.0118	-0.0592	0.0044	-0.0202	0.3196	-0.0099	0.0085	0.3007	0.0105	0.2952	-31.6905	19.1159	-12.5086
9	1.3716	1.6482	-0.7347	2.7313	-0.072	1.3041	-0.0011	-0.0208	0.2368	-0.0792	0.0173	0.3144	-0.1409	0.0092	-0.0162	0.2602	0.0502	-0.0452	0.2884	-0.0011	0.3363	-51.6648	21.3132	-1.497
10	3.1804	2.5872	-4.1048	3.5246	-3.201	6.3325	-0.0661	0.1667	-0.012	-0.078	0.0931	0.1449	-0.1727	-0.273	-0.027	0.2602	0.049	-0.0216	0.2476	0.0174	0.289	-51.8599	22.9959	-18.7263
11	2.6014	-0.5381	-0.8592	0.1114	0.1782	0.2941	-0.0021	-0.0169	0.063	-0.0014	0.0057	-0.0116	-0.0499	0.0231	-0.0036	0.3065	-0.0107	0.012	0.295	0.003	0.3092	-27.4306	19.2324	-21.6919
12	1.8118	1.0405	-0.6977	2.1011	-1.2554	0.7559	0.1398	-0.2111	0.2859	0.0786	-0.083	0.0754	-0.0616	0.0431	-0.0568	0.3102	-0.0106	0.0156	0.2649	-0.033	0.2997	-18.3256	25.6424	-25.1116
13	2.2159	1.9318	0.0265	1.7025	0.004	0.0947	0.0269	-0.0763	-0.1015	-0.0354	-0.038	-0.0509	0.1532	0.0793	0.0111	0.3237	-0.0018	0.0041	0.3	0.0123	0.2905	-37.5551	14.2001	-29.1132
14	2.6228	0.2364	-1.7788	0.0225	-0.1651	1.2542	-0.1739	0.3242	-0.3099	-0.0361	0.0103	-0.0199	0.1547	-0.079	0.1636	0.4658	0.0748	-0.0722	0.4778	-0.0777	0.348	-43.0334	1.1901	-31.1656
15	0.0422	-0.0234	0.0892	0.0942	-0.0146	0.2323	-0.036	-0.0388	-0.0142	0.1087	0.0642	-0.1073	0.0307	-0.0946	-0.0282	0.2913	0.0012	0.004	0.3043	0.015	0.3203	-47.6406	13.5301	-24.6711
16	3.8063	-1.012	0.4383	0.4738	0.6525	3.0361	0.0309	0.1536	0.268	0.0033	-0.0599	-0.0632	0.051	-0.2245	0.029	0.2586	0.0232	-0.0107	0.2997	0.0186	0.2739	-59.4996	21.5858	-28.9546
17	1.5168	-0.7571	-0.7735	0.5299	0.0432	1.4207	-0.1495	-0.0176	-0.2653	0.0046	0.0331	0.1166	0.0153	0.0363	0.1164	0.2839	-0.0075	0.009	0.3033	0.0203	0.3028	-56.7575	11.4192	-27.7768
18	11.9445	3.8497	-0.3186	1.2963	-0.418	1.9411	-0.1167	0.4326	0.1432	-0.0837	0.059	0.0431	0.3409	0.2441	0.0577	0.3077	0.0138	0.0077	0.3526	-0.0309	0.2247	-43.492	15.7308	-38.0081
19	0.71	0.6045	-0.4511	0.5639	-0.3796	0.3027	-0.0788	0.1773	0.0603	-0.0605	0.1363	-0.0615	0.0117	-0.0568	-0.0575	0.3192	-0.0422	0.021	0.3232	0.0291	0.2706	-22.9693	20.5987	-36.7991
20	3.7823	6.0457	-1.0937	10.0523	-0.535	4.1138	-0.0614	0.2229	0.3234	0.095	0.1859	0.5132	0.6798	-0.6217	-0.1245	0.3256	-0.1056	0.005	0.3044	0.0649	0.2265	-27.1068	10.2691	-34.8215
21	1.3795	4.1696	0.4873	12.8906	3.8388	19.6835	0.1606	0.0155	-0.0085	0.423	0.0453	-0.0552	-0.6271	-0.088	-0.206	0.1276	0.0607	0.0013	0.2038	-0.1153	0.3309	-26.6266	30.4537	14.6309
22	0.4597	-0.4109	1.196	0.7569	0.344	8.3442	-0.0943	0.067	0.0487	0.0456	-0.1055	0.0106	-0.27	-0.052	0.1998	0.3144	-0.0347	0.0032	0.2463	0.0186	0.3306	-29.8896	29.9613	-0.054
23	2.6249	-0.2594	0.3843	1.8753	-0.0411	2.103	0.05	-0.0307	0.1761	0.0272	0.0426	0.0723	-0.1278	0.0671	-0.0927	0.3058	-0.0184	0.0057	0.241	-0.0083	0.3148	-37.6485	30.7186	-12.4313
24	0.6629	0.0815	-0.1976	0.0345	-0.0763	0.1867	-0.0024	-0.1465	0.0644	-0.028	-0.0207	-0.007	0.0615	-0.0188	0.0231	0.3254	-0.0324	-0.0124	0.297	-0.0282	0.3046	-32.4531	22.1024	8.4397
25	1.6567	-0.846	1.3734	2.674	0	2.6999	-0.1701	-0.0405	0.1704	0.0703	0.0168	-0.3305	-0.0249	0.0115	0.1533	0.2017	-0.0566	-0.0129	0.2143	0.0099	0.3136	-13.1877	29.0891	14.2
26	0.6838	0.1566	-0.0238	0.1283	0.0209	0.1817	0.0272	-0.0484	-0.0332	-0.0014	-0.0175	-0.0014	-0.0111	-0.0241	-0.0097	0.309	-0.016	-0.0039	0.3043	-0.0014	0.2884	-34.5346	16.6629	2.8068
27	0.5155	0.9934	-0.2389	2.0186	-0.3425	0.2676	0.0184	0.0093	0.0107	0.0363	0.0353	0.0261	0.0277	0.0667	-0.0536	0.2937	-0.0134	-0.0092	0.3115	0.0162	0.3094	-22.6047	7.9121	2.2812
28	4.8779	-2.403	0.1576	1.3268	0.5598	2.8563	0.0108	-0.0293	-0.3485	0.0554	0.0476	0.1691	0.3195	0.1604	-0.0584	0.3982	0.0012	-0.0266	0.2051	0.011	0.324	-32.1972	-15.5463	-0.2871
29	0.3565	0.4185	0.7979	0.7849	0.6463	2.0938	-0.0019	-0.1009	-0.0048	-0.1728	-0.0179	-0.074	0.2416	-0.3075	0.0198	0.3374	0.0131	-0.0193	0.2696	0.017	0.3072	-40.2853	-11.4549	-9.1429
30	6.6377	-1.4852	2.5094	0.6627	-1.3721	3.8472	-0.0366	-0.0932	-0.231	-0.1981	-0.0314	-0.0193	0.1037	-0.0902	0.068	0.3771	-0.0064	0.0173	0.2237	0.0184	0.2557	-35.1595	-12.0938	11.0804
31	0.7762	1.0178	0.233	1.3569	0.3684	0.266	0.0617	-0.1028	-0.0478	0.0609	-0.0917	-0.0492	0.006	0.0407	0.03	0.302	-0.0216	-0.0063	0.3282	0.0194	0.3046	-21.2068	7.4227	11.5021
32	0.9621	0.147	0.5625	0.1088	0.0229	1.9063	-0.0001	-0.1186	-0.0433	-0.1008	-0.0005	-0.1738	0.1822	0.2334	0.0006	0.2747	-0.0122	0.0678	0.3158	0.0282	0.4469	-8.9607	11.0864	13.2849
33	0.0766	0.109	0.0727	0.3477	0.2112	0.1387	0.1068	0.0377	-0.0268	0.1241	-0.135	0.0285	0.0481	-0.0361	0.0282	0.3491	-0.042	-0.0096	0.3315	0.0147	0.2925	-33.4937	6.2164	20.8041
34	0.7519	-1.0002	0.1346	1.3723	-0.2027	0.0418	0.0287	0.0314	0.0178	0.063	-0.0285	0.0226	-0.0547	-0.0299	-0.0002	0.3107	-0.0416	0	0.3207	0.0038	0.3038	-38.8395	-1.0633	15.5701
35	0.2437	-0.6607	-1.154	8.3979	0.9777	6.2041	-0.0308	-0.0256	-0.0007	0.169	-0.0041	-0.2909	0.207	0.1357	0.035	0.3157	-0.0447	-0.0196	0.2473	0.0576	0.2411	-38.3035	-15.0562	23.3056
36	0.2449	-0.3441	-0.385	1.8582	0.0614	0.8134	-0.0019	0.0349	-0.0439	-0.0089	-0.1326	0.1139	-0.0361	-0.077	0.1345	0.3202	-0.0437	-0.023	0.3246	-0.0015	0.2831	-45.309	-7.6229	20.5957
37	0.487	1.5146	0.0571	5.3648	-0.4843	4.2998	0.2455	-0.1406	0.0632	0.5651	-0.1398	0.4048	-0.0651	0.2268	-0.1057	0.3403	-0.1235	-0.006	0.3464	0.0341	0.2402	-32.1311	-0.0824	29.6268
38	6.1721	1.6235	-1.6932	0.5661	-0.7846	2.4974	0.1561	-0.2828	-0.1876	0.1572	-0.0856	-0.179	-0.0003	-0.0657	-0.0704	0.3273	-0.0604	-0.1282	0.3109	0.0689	0.3621	-16.983	6.4061	27.234
39	7.6633	-1.2662	-0.5586	2.1886	0.0293	0.7646	0.1062	0.0443	0.0764	0.2905	-0.1882	-0.3485	-0.0014	-0.1194	0.082	0.2928	-0.0868	-0.0513	0.2889	0.0029	0.2773	-15.0038	16.6566	24.5858
40	5.0852	-6.4426	7.4684	25.1381	-11.8672	11.3094	-0.2793	-0.5221	0.3159	0.7699	-0.0172	0.7869	-0.4679	-0.6756	0.2965	0.2053	-0.0934	0.0299	0.3072	-0.0451	0.3008	-29.0377	16.1246	23.957
41	10.5266	-12.0869	12.2796	13.8806	-14.1009	14.3301	1.2013	1.2938	0.5177	-1.5356	-1.6212	-0.569	1.5422	1.4885	0.4199	0.3534	0.3627	-0.0689	0.4623	0.1748	0.8433	-96.0386	4.5304	-13.788
42	0.4565	-0.7203	0.8908	1.5518	-0.2512	5.0527	-0.0317	-0.0287	0.0396	0.0689	0.0342	-0.0227	-0.0855	-0.1012	-0.0024	0.252	0.0267	0.0469	0.3113	0.0227	0.3885	-92.1043	3.4598	0.5744
43	1.7207	-0.2816	-0.4529	2.1374	1.2123	5.7606	0.0003	-0.0399	0.108	0.2128	0.0825	-0.0453	-0.2172	-0.1372	-0.0828	0.3027	0.0095	0.019	0.243	0.0032	0.3599	-85.8844	6.9493	13.513
44	0.5733	0.6669	0.2017	0.7829	0.1748	0.8539	-0.0469	0.055	0.0556	-0.0305	0.0729	0.0581	-0.0343	0.034	-0.026	0.2819	0.027	0.004	0.2881	0.0177	0.3657	-86.8254	0.7523	-9.7064
45	0.474	1.1111	0.757	3.3452	4.5042	11.9818	-0.2067	-0.073	0.2332	-0.4035	-0.157	0.5532	-0.3449	0.142	0.3638	0.2308	0.0324	-0.0621	0.3308	0.0069	0.4703	-104.8401	-5.0078	-14.1253
46	0.7377	0.3918	-0.1294	0.4207	-0.1786	0.1378	-0.0486	0.0282	0.0326	0.0079	0.0603	0.0463	-0.0127	0.0018	-0.0117	0.3036	0.0005	0.0113	0.2917	-0.0003	0.3267	-79.8544	-1.7877	-4.5034
47	2.3685	-0.2283	-0.6809	0.1506	0.163	0.5385	0.0733	-0.0008	-0.054	-0.0349	-0.041	0.0614	0.0897	-0.0129	-0.0323	0.3083	-0.0152	0.0207	0.2856	0.0112	0.3075	-81.6764	-16.4423	-6.8436
48	4.3959	3.4289	4.4883	2.6903	3.5073	4.59	-0.3702	0.4774	-0.1012	-0.3162	0.4358	-0.0736	-0.3652	0.5244	-0.0656	0.3289	0.0028	0.0555	0.3653	0.0163	0.3517	-56.2355	-20.1321	-1.2774
49	6.164	4.7599	4.3499	17.4401	7.0478	4.0661	0.4186	-0.5309	-0.2206	0.3127	-0.1408	-0.7218	0.3274	-0.2661	-0.2778	0.2883	0.0586	0.0685	0.3901	0.0223	0.2432	-57.6121	-18.8211	-16.4283
50	2.2934	-0.252	-0.6582	0.3069	0.0629	0.2146	-0.0255	0.0624	0.0621	-0.0804	0.0326	0.03	0.0949	-0.0475	-0.0071	0.3407	-0.0157	0.0075	0.3144	0.013	0.2922	-81.6907	-16.2092	-17.1273
51	3.2419	0.2647	-1.2705	0.5689	0.5289	1.5638	-0.2233	-0.1379	0.0122	-0.1198	0.1463	0.1148	0.205	0.0535	0.0769	0.2985	-0.0346	-0.0275	0.2906	0.0406	0.2985	-93.7087	-21.0046	-18.6141
52	1.8267	1.021	-0.3072	1.4195	-0.1028	0.0581	-0.0203	0.155	0.0529	0.0512	0.0248	0.0543	0.0214	-0.0217	-0.0045	0.3264	-0.0252	-0.0063	0.3174	0.0325	0.2854	-74.2192	-6.3122	-24.8746
53	0.1875	-0.1959	-0.1127	0.3641	-0.1267	0.4547	-0.0339	-0.0192	0.0284	0.0419	0.0118	-0.0198	0.0078	0.055	0.0221	0.3028	-0.0134	0.0049	0.3163	0.0024	0.3139	-66.7103	-6.277	-20.886
54	1.5205	-1.8237	0.4983	2.5529	-1.1465	1.0104	-0.02	0.1026	-0.0823	-0.0697	-0.0046	0.052	0.1607	-0.0655	0.0246	0.2962	0.0211	0.0481	0.3336	-0.0205	0.254	-56.5949	-16.1268	-29.9531
55	4.1112	-0.0194	1.547	0.2591	-1.1764	6.1541	-0.1337	0.1757	0.1255	-0.018	0.0146	-0.0706	0.0023	0.1503	0.1191	0.274	0.0112	0.0301	0.2947	0.019	0.327	-55.8771	-5.4023	-23.8164
56	2.8527	-0.4461	-5.0687	1.8926	1.1086	9.7834	0.0686	0.5562	0.0714	-0.0175	-0.0337	-0.318	-0.0232	-0.3527	-0.0349	0.2993	0.0345	0.0523	0.6717	0.0944	0.2774	-61.4702	-8.8769	-35.3546
57	23.5852	2.3277	-10.5298	0.8156	-2.8204	10.1322	0.0316	0.4283	0.378	-0.0553	0.0688	-0.004	0.1673	-0.3182	-0.1004	0.2705	-0.0123	-0.0188	0.3339	0.0089	0.2643	-72.253	-9.4693	-34.5758
58	0.5746	0.8886	0.2556	1.7034	0.4903	0.1412	-0.1864	0.2513	-0.1471	-0.3362	0.1913	-0.0148	-0.0959	0.0528	-0.0049	0.2778	-0.0845	0.0056	0.4269	-0.0503	0.2775	-89.446	-16.5873	-31.1543
59	3.2834	1.6216	-1.8488	6.6832	1.0879	1.722	-0.0367	0.1776	0.1247	-0.1514	0.0345	0.2745	-0.0317	-0.1104	0.0022	0.3163	-0.051	-0.0702	0.304	0.1066	0.2659	-94.6029	-9.3202	-27.5275
60	0.435	2.2661	0.5885	11.9915	3.1058	0.8056	-0.0209	0.0329	-0.126	-0.5297	0.1791	-0.8269	-0.136	0.0379	-0.1582	0.4728	0.0802	0.0529	0.4635	0.1099	0.5841	-85.2297	-1.6661	-25.669
61	3.8306	-4.2312	-4.483	18.1846	9.1011	6.5208	-0.128	-1.0653	-1.222	1.8401	-1.0258	0.4629	0.67	0.5725	1.1538	0.4019	-0.2204	-0.014	0.7102	0.4164	0.571	-77.6671	-32.1904	17.5144
62	0.7233	-1.0644	-1.1412	1.8277	0.6053	6.3297	-0.0771	0.0471	-0.0013	0.0763	-0.0686	-0.029	0.1481	0.0574	0.1456	0.3439	-0.0464	0.0057	0.2377	-0.0046	0.318	-77.6321	-29.4249	2.6607
63	3.0717	-0.8749	0.0436	1.9588	0.0718	2.8392	0.0124	0.002	-0.1649	-0.0554	0.0085	0.1005	0.2079	0.1913	-0.021	0.3576	-0.0067	0.0184	0.2333	0.006	0.2946	-72.3059	-28.1143	-10.9741
64	0.2013	0.0462	0.0718	0.3237	0.163	0.1035	0.0165	-0.068	-0.0526	0.0223	-0.0281	-0.0034	0.0134	0.014	0.0116	0.3461	0.001	0.029	0.3057	0.0224	0.2925	-74.858	-23.2513	12.554
65	0.5273	0.0636	-1.0942	1.5331	-0.3082	2.2921	-0.3689	-0.0473	-0.2465	0.1495	-0.0822	0.5378	0.7336	0.1179	0.4511	0.4709	-0.0814	0.1477	0.2227	-0.0268	0.4132	-90.8861	-32.2029	19.7755
66	0.8276	0.6067	-0.4829	1.3357	-0.3172	0.2888	-0.0714	-0.0903	0.0494	-0.0702	0.0617	0.0011	0.0406	0.0615	0.0098	0.3303	-0.0132	0.0286	0.3003	-0.005	0.3009	-73.1339	-15.5437	11.1819
67	0.2159	0.0111	-0.2448	0.213	-0.1694	0.4007	-0.0288	-0.0157	0.0271	-0.0414	0.0094	-0.0246	0.053	0.0437	0.0194	0.3191	-0.0079	0.0256	0.3003	-0.0155	0.3159	-72.0274	-17.5083	3.2737
68	0.8213	1.2913	0.3895	2.5325	0.3784	0.3155	-0.0528	0.1013	-0.0443	-0.0386	0.1006	-0.0362	-0.0364	-0.0011	-0.0478	0.3111	-0.0208	0.0473	0.2995	-0.0177	0.3126	-84.371	-8.5789	9.8422
69	2.8549	-1.4555	1.7931	0.9193	-1.2456	1.9336	-0.1368	-0.085	0.3919	0.0489	0.0139	-0.0426	-0.1171	0.0579	0.1229	0.3153	-0.0297	-0.0065	0.2101	-0.0298	0.3862	-70.2872	12.5439	1.8211
70	6.7111	0.4349	-4.4193	0.4203	1.065	7.7244	-0.1519	-0.1613	0.0993	-0.1629	0.0576	0.0121	-0.3562	0.1927	0.0944	0.3237	-0.0267	0.0384	0.2426	-0.0315	0.2825	-70.0204	10.3201	19.1097
71	0.2109	0.5623	-0.0588	1.7962	-0.1058	0.0283	0.0025	0.0512	0.0552	0.0526	0.0287	0.0387	0.011	-0.0055	-0.0312	0.3129	-0.0146	0.0415	0.3148	-0.0118	0.3012	-83.6641	-9.3582	19.1496
72	0.8512	0.5766	0.6996	0.6843	0.2092	1.3377	-0.143	0.1356	0.195	-0.0244	0.072	0.2513	-0.1696	-0.0449	0.071	0.262	-0.0133	0.074	0.287	-0.045	0.3315	-93.9812	-12.6988	23.13
73	1.209	-0.3862	-0.5625	0.4397	0.377	0.385	0.0198	-0.118	-0.0737	0.0531	0.0021	-0.0563	0.0278	0.0367	-0.0218	0.331	-0.0263	0.0183	0.3343	-0.0056	0.3234	-68.2874	-9.5415	25.9041
74	0.5136	0.3806	-0.0319	1.8947	1.3223	1.1393	0.0433	-0.0365	-0.0255	0.0562	-0.0426	-0.0196	-0.0005	0.0551	-0.0008	0.3095	-0.023	0.0228	0.3237	-0.0047	0.304	-65.9102	0.4143	22.7025
75	0.8899	0.6912	-0.9328	7.2906	2.7404	6.5295	0.193	-0.3543	0.2444	-0.2666	-0.0589	0.4103	-1.0851	0.1491	-0.1341	0.3861	-0.121	0.0967	0.257	-0.0715	0.2692	-63.3125	12.957	31.0327
76	1.2809	-0.3027	-0.298	0.1529	-0.0807	3.4066	0.1444	-0.0895	0.0795	-0.0372	-0.0744	-0.0619	-0.0722	0.0845	-0.0701	0.3121	-0.0633	0.0262	0.3334	-0.0309	0.3003	-57.0257	5.0396	23.4264
77	5.8288	11.7028	-1.7469	29.5279	3.9912	9.945	0.3562	-0.0726	-0.1138	0.4786	0.1432	-0.5841	-0.2501	0.3093	-0.4994	0.3332	-0.0778	-0.0326	0.3356	-0.0316	0.2802	-62.1489	1.3812	35.2555
78	2.6517	1.4026	-0.3363	2.6382	0.2542	0.1555	0.1453	-0.2207	0.0404	0.1701	-0.1192	0.0459	0.0519	0.044	-0.0261	0.3249	-0.0648	0.0412	0.317	-0.0144	0.2308	-78.6303	-8.0764	35.8223
79	6.9095	5.8083	0.3557	4.9348	0.2727	0.0327	0.1847	-0.0619	0.095	0.261	-0.1594	0.1114	-0.0308	0.0564	-0.0254	0.3815	-0.064	0.0872	0.3118	-0.0362	0.2454	-90.9367	-19.7323	31.8908
80	2.5573	0.4201	-3.4863	7.4909	3.5029	6.9938	-0.2607	-0.5357	-0.2187	0.0424	0.1673	-0.4095	0.4322	0.846	0.0934	0.2844	-0.0986	0.0386	0.3394	0.0862	0.3429	-76.4295	-19.3347	29.8446

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	34 - 39
2	X-RAY DIFFRACTION	2	A	40 - 52
3	X-RAY DIFFRACTION	3	A	53 - 67
4	X-RAY DIFFRACTION	4	A	68 - 92
5	X-RAY DIFFRACTION	5	A	93 - 106
6	X-RAY DIFFRACTION	6	A	107 - 171
7	X-RAY DIFFRACTION	7	A	172 - 176
8	X-RAY DIFFRACTION	8	A	177 - 204
9	X-RAY DIFFRACTION	9	A	205 - 221
10	X-RAY DIFFRACTION	10	A	222 - 233
11	X-RAY DIFFRACTION	11	A	234 - 261
12	X-RAY DIFFRACTION	12	A	262 - 276
13	X-RAY DIFFRACTION	13	A	277 - 292
14	X-RAY DIFFRACTION	14	A	293 - 298
15	X-RAY DIFFRACTION	15	A	299 - 319
16	X-RAY DIFFRACTION	16	A	320 - 332
17	X-RAY DIFFRACTION	17	A	333 - 354
18	X-RAY DIFFRACTION	18	A	355 - 361
19	X-RAY DIFFRACTION	19	A	362 - 386
20	X-RAY DIFFRACTION	20	A	387 - 393
21	X-RAY DIFFRACTION	21	B	34 - 39
22	X-RAY DIFFRACTION	22	B	40 - 52
23	X-RAY DIFFRACTION	23	B	53 - 67
24	X-RAY DIFFRACTION	24	B	68 - 90
25	X-RAY DIFFRACTION	25	B	91 - 106
26	X-RAY DIFFRACTION	26	B	107 - 171
27	X-RAY DIFFRACTION	27	B	172 - 204
28	X-RAY DIFFRACTION	28	B	205 - 211
29	X-RAY DIFFRACTION	29	B	212 - 221
30	X-RAY DIFFRACTION	30	B	222 - 233
31	X-RAY DIFFRACTION	31	B	234 - 259
32	X-RAY DIFFRACTION	32	B	260 - 276
33	X-RAY DIFFRACTION	33	B	277 - 299
34	X-RAY DIFFRACTION	34	B	300 - 316
35	X-RAY DIFFRACTION	35	B	317 - 329
36	X-RAY DIFFRACTION	36	B	330 - 354
37	X-RAY DIFFRACTION	37	B	355 - 361
38	X-RAY DIFFRACTION	38	B	362 - 376
39	X-RAY DIFFRACTION	39	B	377 - 390
40	X-RAY DIFFRACTION	40	B	391 - 396
41	X-RAY DIFFRACTION	41	C	34 - 39
42	X-RAY DIFFRACTION	42	C	40 - 52
43	X-RAY DIFFRACTION	43	C	53 - 67
44	X-RAY DIFFRACTION	44	C	68 - 92
45	X-RAY DIFFRACTION	45	C	93 - 106
46	X-RAY DIFFRACTION	46	C	107 - 171
47	X-RAY DIFFRACTION	47	C	172 - 205
48	X-RAY DIFFRACTION	48	C	206 - 221
49	X-RAY DIFFRACTION	49	C	222 - 230
50	X-RAY DIFFRACTION	50	C	231 - 259
51	X-RAY DIFFRACTION	51	C	260 - 278
52	X-RAY DIFFRACTION	52	C	279 - 296
53	X-RAY DIFFRACTION	53	C	297 - 316
54	X-RAY DIFFRACTION	54	C	317 - 332
55	X-RAY DIFFRACTION	55	C	333 - 349
56	X-RAY DIFFRACTION	56	C	350 - 354
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79	X-RAY DIFFRACTION	79	D	375 - 386
80	X-RAY DIFFRACTION	80	D	387 - 395

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