PDB-4mbx: Structure of unliganded B-Lymphotropic Polyomavirus VP1

ID or keywords:

Entry

Database: PDB / ID: 4mbx

Title

Structure of unliganded B-Lymphotropic Polyomavirus VP1

Components

Major Capsid Protein VP1

Keywords

VIRAL PROTEIN / jelly roll /

polyomavirus / viral capsid (structural) protein / DNA encapsidation /

receptor binding / Sialylated oligosaccharides /

Viral Coat Protein

Function / homology

Function and homology information

T=7 icosahedral viral capsid / endocytosis involved in viral entry into host cell / host cell nucleus / virion attachment to host cell / structural molecule activity
Similarity search - Function

Biological species

B-lymphotropic polyomavirus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.92 Å

Authors

Khan, Z.M. / Neu, U. / Schuch, B. / Stehle, T.

Citation

Journal: Plos Pathog. / Year: 2013
Title: Structures of B-Lymphotropic Polyomavirus VP1 in Complex with Oligosaccharide Ligands.
Authors: Neu, U. / Khan, Z.M. / Schuch, B. / Palma, A.S. / Liu, Y. / Pawlita, M. / Feizi, T. / Stehle, T.

History

Deposition	Aug 21, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 4, 2013	Provider: repository / Type: Initial release
Revision 1.1	Jan 22, 2014	Group: Source and taxonomy
Revision 1.2	Sep 20, 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_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_alt_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_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_alt_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.pdbx_ptnr1_label_alt_id / _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_conn.ptnr2_label_seq_id / _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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Download

PDBx/mmCIF format	4mbx.cif.gz	1 MB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mb/4mbx ftp://data.pdbj.org/pub/pdb/validation_reports/mb/4mbx	HTTPS FTP

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Related structure data

Related structure data	4mbyC 4mbzC 1vpnS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4mby-1 4mby-2 4poq-1 4mbz-1 4mbz-2 4pot-2 6y66-1 4poq-2 4u62-1 6y65-2 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	#47 - Nov 2003 Simian Virus 40 similarity (4) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (5)

Deposited unit

A: Major Capsid Protein VP1

B: Major Capsid Protein VP1

C: Major Capsid Protein VP1

D: Major Capsid Protein VP1

E: Major Capsid Protein VP1

F: Major Capsid Protein VP1

G: Major Capsid Protein VP1

H: Major Capsid Protein VP1

I: Major Capsid Protein VP1

J: Major Capsid Protein VP1

hetero molecules

303 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Major Capsid Protein VP1

B: Major Capsid Protein VP1

C: Major Capsid Protein VP1

D: Major Capsid Protein VP1

E: Major Capsid Protein VP1

hetero molecules

defined by author&software
152 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: Major Capsid Protein VP1

G: Major Capsid Protein VP1

H: Major Capsid Protein VP1

I: Major Capsid Protein VP1

J: Major Capsid Protein VP1

hetero molecules

defined by author&software
152 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	150.010, 95.920, 231.680
Angle α, β, γ (deg.)	90.00, 95.82, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(0.451609, -0.845942, 0.283604), (0.841913, 0.298824, -0.449318), (0.295349, 0.441686, 0.847161)	1.80316, -1.38432, -1.06614
3	given	(-0.418847, -0.524699, 0.741119), (0.513861, -0.809865, -0.282958), (0.748674, 0.262316, 0.608832)	3.80888, -0.236, -2.16858
4	given	(-0.421196, 0.520821, 0.742522), (-0.525219, -0.807507, 0.268472), (0.739418, -0.276908, 0.613664)	4.15668, 1.76327, -2.19031
5	given	(0.459038, 0.8417, 0.284297), (-0.843621, 0.312642, 0.43653), (0.278544, -0.440223, 0.853591)	1.50809, 2.78073, -0.82625
6	given	(-0.977112, -0.212441, -0.011019), (-0.212355, 0.971028, 0.109592), (-0.012582, 0.109423, -0.993916)	65.87148, 0.66746, 113.76813
7	given	(-0.263385, -0.886484, -0.380492), (-0.885077, 0.065159, 0.460861), (-0.383754, 0.458148, -0.801769)	63.19434, 3.41571, 115.13501
8	given	(0.52172, -0.339374, -0.782709), (-0.335076, -0.925256, 0.177833), (-0.784559, 0.169488, -0.596441)	59.88453, 1.11224, 116.86166
9	given	(0.294056, 0.678746, -0.672931), (0.685228, -0.640544, -0.34665), (-0.666329, -0.359176, -0.653451)	61.07758, -2.92092, 116.13782
10	given	(-0.629816, 0.751771, -0.195379), (0.753715, 0.530698, -0.387652), (-0.187738, -0.391409, -0.900863)	64.60448, -3.02174, 114.34209

#1: Protein	Major Capsid Protein VP1 / Mass: 30125.059 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) B-lymphotropic polyomavirus / Gene: VP1 / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P04010*PLUS
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 27 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1877 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.75 Å³/Da / Density % sol: 55.31 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.8 Details: 12% (v/v) Isopropanol, 0.2 M calcium chloride, 0.1 M sodium acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 93 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.97 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 11, 2012
Radiation	Monochromator: Si(111) channel cut / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97 Å / Relative weight: 1
Reflection	Resolution: 1.92→40 Å / Num. all: 249079 / Num. obs: 246146 / % possible obs: 98.8 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 2.97 % / Net I/σ(I): 10.5
Reflection shell	Resolution: 1.92→1.97 Å / Redundancy: 3.05 % / Mean I/σ(I) obs: 1.67 / % possible all: 99.5

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Processing

Software

Name	Version	Classification
MxCuBE		data collection
MOLREP		phasing
REFMAC	5.8.0025	refinement
XDS		data reduction
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1VPN

1vpn

Resolution: 1.92→39.38 Å / Cor.coef. F_o:F_c: 0.967 / Cor.coef. F_o:F_c free: 0.945 / SU B: 6.822 / SU ML: 0.097 / Cross valid method: THROUGHOUT / ESU R: 0.131 / ESU R Free: 0.122 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.19813	12420	5 %	RANDOM
R_work	0.16485	-	-	-
obs	0.16655	233717	98.83 %	-
all	-	249026	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 29.373 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.39 Å²	-0 Å²	-0.1 Å²
2-	-	0.03 Å²	0 Å²
3-	-	-	0.37 Å²

Refinement step

Cycle: LAST / Resolution: 1.92→39.38 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20912	0	118	1877	22907

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.02	21741
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.291	1.975	29649
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.851	5	2829
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.569	25.365	876
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.252	15	3541
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.302	15	70
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	3369
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	16458
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	1.286	2.931	11079
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.923	4.378	13852
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.507	3.484	10661
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined	7.059	11.871	34987
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.92→1.97 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.29	896	-
R_work	0.257	17343	-
obs	-	-	99.51 %

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	1.7723	2.6559	5.6013	5.2933	5.8045	22.8772	0.0903	-0.0713	-0.0074	0.0381	-0.0208	-0.0048	0.4475	-0.5265	-0.0695	0.0853	0.0343	-0.0402	0.2878	0.0051	0.2082	45.4153	24.5404	49.7857
2	1.6806	-0.1127	1.245	1.128	-0.1307	1.8718	-0.0393	-0.0005	0.1528	0.1627	0.0661	0.1212	-0.3243	-0.0054	-0.0268	0.13	0.022	0.027	0.0945	-0.0104	0.0941	41.0784	26.2369	98.1866
3	3.0102	-0.6541	1.747	0.4508	-0.4482	1.6733	-0.0547	-0.0395	0.1083	0.0428	0.0163	0.0151	-0.1085	-0.0272	0.0384	0.04	-0.0073	-0.0167	0.0653	-0.0189	0.0338	43.1619	21.8618	89.0137
4	0.6957	-0.083	0.2735	0.4819	-0.34	1.5584	-0.0126	-0.0274	0.0532	0.0523	0.0079	0.0628	-0.0472	-0.1106	0.0047	0.0364	0.0097	-0.0241	0.0621	-0.0181	0.0457	34.6953	18.7517	94.5446
5	8.4191	-8.6301	-7.5514	18.0622	14.9699	19.4391	-0.5593	-0.8046	-0.1865	1.6407	0.0965	1.0916	0.5161	-0.0812	0.4629	0.3037	-0.0018	0.0913	0.2604	0.0139	0.2611	13.8771	27.6103	77.658
6	13.0622	4.3568	12.2858	1.895	5.9876	19.712	-0.2207	-0.0372	0.2348	-0.1045	-0.0413	0.1097	-0.2251	-0.182	0.262	0.2525	0.0773	-0.0899	0.1792	0.0494	0.2241	57.1517	-5.9609	43.682
7	1.5855	-0.0756	0.709	0.7948	-0.3974	2.424	0.0793	0.099	0.0645	-0.0317	0.0414	-0.1184	-0.1195	0.2921	-0.1207	0.0472	-0.0201	-0.0035	0.1045	-0.0009	0.0845	70.2827	18.9559	82.796
8	0.9887	-0.8131	1.1397	1.3756	-1.6101	3.7408	-0.0043	0.0709	0.0871	0.0447	-0.0391	-0.0927	-0.1168	0.1534	0.0433	0.023	-0.0148	-0.0239	0.0927	-0.009	0.0589	64.9515	11.7244	77.5768
9	0.6316	-0.2388	-0.0763	0.6186	0.1702	1.6254	0.011	-0.0011	0.0888	0.0094	0.0005	-0.0231	-0.1238	0.0682	-0.0116	0.0314	-0.0134	-0.0211	0.0863	0.0056	0.0386	58.2518	23.0034	83.4767
10	1.662	-0.2999	2.2227	0.7221	-0.7571	5.0892	0.0116	0.0309	0.0357	-0.0424	0.0675	0.0588	-0.1089	-0.0246	-0.0791	0.0186	0.0027	-0.0064	0.072	-0.0072	0.0309	62.0954	17.649	74.6101
11	12.3479	-2.8377	11.299	3.7441	-2.4812	11.1779	-0.1423	0.2897	0.5961	-0.2759	-0.1317	-0.1462	-0.2488	0.0419	0.2741	0.2502	-0.0174	0.0067	0.24	-0.0285	0.2076	35.0042	-28.3439	55.1054
12	0.7757	-0.2769	0.5602	0.9086	-0.0318	2.8569	0.0656	0.0338	-0.1513	-0.0581	0.0711	-0.1704	0.1677	0.1175	-0.1367	0.0662	0.0426	-0.011	0.1294	-0.0202	0.096	73.1992	-14.6441	81.1792
13	0.3571	0.0637	0.0533	0.5878	-0.0501	4.0431	0.0261	-0.0002	-0.0519	-0.0261	-0.0221	-0.0502	0.0839	0.1863	-0.0039	0.0467	0.0344	-0.0512	0.0883	-0.0154	0.0753	63.181	-14.6184	78.4246
14	0.6448	0.1685	0.2882	0.8524	0.1751	1.113	0.0182	0.0366	0.0127	-0.0431	0.0132	-0.065	0.0468	0.0862	-0.0314	0.0371	0.0328	-0.0284	0.0965	-0.0138	0.0424	70.068	-5.4417	77.5725
15	1.5434	0.016	0.4717	2.4692	-3.131	13.2179	0.1347	0.1841	0.1323	-0.2647	0.0533	-0.0185	-0.0205	-0.0663	-0.188	0.1081	0.0614	-0.0254	0.0701	-0.0316	0.0691	63.0454	-12.1199	56.8321
16	5.5877	-2.6937	8.0984	4.7349	-9.199	19.937	-0.0716	0.4006	0.0166	-0.4331	-0.1345	-0.1327	0.5575	0.388	0.2061	0.2447	0.0908	-0.025	0.3146	-0.0593	0.1998	9.5672	-11.2566	68.3734
17	1.9027	0.4155	1.1482	0.8516	0.3226	2.7321	0.0978	0.0699	-0.3009	-0.0573	0.01	-0.0081	0.3053	-0.0599	-0.1079	0.1639	-0.0105	-0.0207	0.0872	0.0033	0.1074	43.7578	-30.5453	90.5605
18	0.536	0.075	0.165	1.1443	1.5061	2.5978	0.0153	-0.0412	-0.0307	0.0456	0.0183	-0.0106	0.0998	0.0251	-0.0336	0.0845	-0.0229	-0.0421	0.0845	0.0261	0.0348	42.1237	-15.9869	96.4588
19	2.0149	0.1421	0.3961	0.2624	-0.0174	0.8414	0.0057	0.0159	-0.2244	0.0385	0.03	-0.0567	0.1978	0.0578	-0.0357	0.1237	0.0082	-0.0428	0.0798	0.0006	0.0524	54.4043	-25.6174	86.7808
20	1.237	0.1131	1.5437	0.7814	0.5056	4.2008	0.0012	0.0498	-0.0938	-0.0938	-0.0001	-0.014	0.0507	-0.0068	-0.0012	0.0561	-0.0106	-0.0253	0.0746	-0.0008	0.0476	42.1506	-24.086	84.1737
21	2.2645	-1.7306	0.0995	1.3744	-0.9764	22.2176	0.0189	0.0946	-0.0786	-0.103	-0.0354	0.0784	0.7649	-0.2752	0.0165	0.2304	-0.0905	-0.0843	0.1832	-0.0241	0.2168	15.6552	20.5604	65.9842
22	1.2367	-0.0702	0.9541	0.7893	0.1843	3.3155	-0.0828	-0.2822	-0.1414	0.0916	0.1379	0.1961	-0.2123	-0.4706	-0.055	0.0743	0.014	0.0105	0.181	0.0412	0.1116	25.305	0.178	105.1636
23	1.8786	0.0434	1.637	0.4803	0.1402	2.3914	0.015	-0.2104	-0.0938	0.0424	0.0092	0.1602	0.0603	-0.2645	-0.0242	0.0687	-0.011	-0.0006	0.1147	-0.0089	0.0747	17.6357	-7.48	95.0193
24	0.2099	0.3323	-0.1522	0.6459	-0.2605	0.2657	0.1054	-0.0803	-0.038	0.2401	-0.0274	-0.0726	0.0196	-0.0248	-0.078	0.1742	-0.0263	-0.1043	0.173	0.032	0.0934	40.1089	5.8623	105.198
25	0.9528	-0.2402	0.5961	0.7482	-0.227	1.0172	0.0028	-0.0582	-0.0961	0.0281	0.0023	0.103	0.0893	-0.0978	-0.0051	0.0415	-0.024	-0.0057	0.1132	-0.0014	0.0376	27.2946	-9.4712	97.0969
26	1.9296	-3.0501	5.2673	4.8304	-8.009	25.2927	-0.0294	0.0831	0.1051	0.0497	-0.1277	-0.1743	0.0761	0.3146	0.1571	0.1263	-0.0586	-0.0277	0.2148	-0.0095	0.2061	15.7106	20.2818	66.5468
27	1.6603	-0.044	1.1929	1.3518	0.7444	3.4023	-0.039	-0.1346	0.1896	-0.0594	0.0262	-0.0215	-0.422	-0.1574	0.0128	0.1093	-0.0152	-0.038	0.0901	0.0066	0.0995	16.5721	29.1405	22.3293
28	1.5735	0.2854	1.9598	1.1439	0.8289	4.8493	-0.1554	0.0802	0.1782	-0.1473	0.1402	-0.1666	-0.5092	0.3819	0.0152	0.0922	-0.0188	-0.0111	0.1111	-0.0098	0.137	29.3749	30.1723	27.7399
29	0.8861	0.1048	-0.2237	0.0426	0.028	0.1634	-0.0232	0.1447	0.1921	-0.0631	0.0246	0.0379	-0.1162	-0.0333	-0.0014	0.1414	0.0007	-0.0656	0.1292	0.0089	0.095	15.5085	18.957	15.7457
30	0.453	0.0486	0.2704	0.4629	0.3152	1.3096	-0.0313	-0.0218	0.0569	-0.0222	0.0037	-0.087	-0.0708	0.0704	0.0275	0.0634	0.0001	-0.0447	0.0969	0.0114	0.067	26.7507	21.9314	23.4183
31	15.1019	-2.6854	12.0226	1.4429	-4.5901	15.8016	0.0624	0.1498	-0.0267	-0.0482	-0.0532	0.0009	0.1265	0.1941	-0.0092	0.2646	0.012	-0.0364	0.1663	-0.0556	0.1444	11.4407	-13.7871	69.6653
32	1.1651	0.3026	0.2377	0.6183	0.0675	3.4868	0.063	-0.0955	-0.002	0.1003	0.0794	0.1274	-0.1161	-0.3004	-0.1424	0.0751	0.0463	-0.0297	0.1395	-0.0224	0.1073	-7.346	13.2308	35.0703
33	3.7243	3.1677	4.8771	2.928	4.6627	7.5467	-0.1031	-0.4734	0.9286	-0.314	-0.2638	0.3947	-0.7495	-0.3923	0.3669	0.8004	0.0657	0.1712	0.5553	-0.2443	1.0342	3.7888	26.9501	65.4196
34	0.3438	0.246	0.2859	0.9847	1.0476	2.4986	-0.0151	0.0197	-0.0055	-0.0727	-0.014	0.0992	-0.0122	-0.1314	0.0291	0.0447	0.0073	-0.0508	0.1299	-0.0131	0.0694	-1.5544	1.3894	28.2261
35	0.4887	0.2367	0.0794	0.5781	-0.2121	1.5368	0.013	-0.0357	0.081	0.0459	0.0045	0.0267	-0.1005	-0.0979	-0.0175	0.0469	0.0266	-0.0377	0.1188	-0.017	0.0595	2.0419	16.9424	35.1264
36	0.3024	0.3916	-0.7539	3.578	0.4431	2.5376	0.0594	0.054	0.0581	0.1555	-0.0602	0.3418	-0.0988	-0.2121	0.0008	0.3101	0.0156	-0.044	0.3298	0.0154	0.22	32.4744	-28.1907	55.8849
37	1.2565	-0.0785	1.1786	1.0722	-0.2515	3.3704	0.0357	-0.0632	-0.1552	0.0457	0.0536	0.2376	0.2467	-0.2515	-0.0892	0.0972	-0.0469	-0.022	0.1595	0.0052	0.0973	-4.3208	-20.1696	31.2237
38	14.2646	12.0494	-3.9616	10.5614	-5.8506	17.4886	0.4146	0.2097	-0.798	0.3292	0.2163	-0.538	-0.0835	-0.0979	-0.6309	0.452	0.0308	0.0147	0.6995	0.0258	0.6432	-2.4281	-22.1078	68.7812
39	0.3412	-0.0987	0.0481	0.5998	-0.0403	3.7256	0.0212	0.0401	-0.0481	-0.0202	-0.0397	0.0415	0.0832	-0.1037	0.0185	0.0721	-0.0211	-0.0464	0.1189	-0.015	0.0629	7.8719	-16.693	25.5099
40	0.8112	-0.3509	0.3558	0.8329	-0.3439	1.245	-0.0012	-0.0788	-0.0303	0.0672	0.0262	0.1185	0.0526	-0.1252	-0.025	0.0671	-0.031	-0.0385	0.125	-0.003	0.0689	-1.4261	-11.6931	37.0642
41	3.584	0.0086	4.2865	2.2416	5.3393	17.8672	0.1555	-0.3061	-0.0353	0.1888	-0.1475	0.0146	0.5543	-0.6138	-0.008	0.2444	-0.0402	-0.0426	0.2572	0.0615	0.2482	57.9276	-4.565	44.6136
42	1.4311	-0.4147	0.7778	0.7623	-0.343	2.685	0.0208	0.1389	-0.2295	0.0211	0.0214	-0.1016	0.0957	0.2769	-0.0422	0.1384	0.0398	-0.0389	0.1063	-0.0078	0.1055	28.7102	-24.2305	15.1952
43	2.4072	-0.0937	1.9708	0.5488	0.1371	3.5701	0.1673	-0.0868	-0.3893	0.0084	-0.009	-0.0331	0.5082	0.107	-0.1583	0.1427	0.0366	-0.0159	0.115	0.0052	0.1389	30.7336	-30.2209	29.0599
44	0.7966	0.1393	0.0453	0.3881	0.1642	0.9906	0.0721	0.1705	-0.1097	-0.1984	0.0467	-0.0082	0.2369	-0.0422	-0.1188	0.2445	0.003	-0.0587	0.1535	-0.0133	0.0629	23.4906	-8.9448	7.791
45	1.1634	-0.0483	0.4736	0.523	-0.212	1.3364	0.0409	-0.0159	-0.1227	0.0432	-0.0248	0.0071	0.1771	0.001	-0.0161	0.1052	0.0246	-0.0491	0.0911	-0.0182	0.0621	21.9438	-24.4532	25.2183
46	1.5999	1.131	1.2308	1.6013	-3.3325	23.0578	0.0465	0.0255	-0.0807	-0.0482	0.0066	-0.0545	0.5647	0.143	-0.0531	0.1588	0.0502	-0.0462	0.2526	-0.004	0.2428	44.8275	25.2442	51.3405
47	2.1869	0.2538	1.5626	0.9648	0.0569	2.5553	-0.0248	0.161	-0.0702	-0.0331	0.0053	-0.2167	-0.0327	0.2747	0.0195	0.0784	0.0138	0.014	0.1689	0.0095	0.1349	44.2838	3.4772	11.4708
48	1.7371	-0.5806	1.2364	0.4617	-0.4296	1.1183	0.0161	0.1448	-0.013	-0.0486	-0.0139	-0.0584	-0.0172	0.1054	-0.0022	0.0769	0.0032	-0.0393	0.1311	0.0103	0.057	29.6503	8.7061	14.2031
49	0.869	0.4183	0.5936	1.3533	0.5354	1.1378	0.0289	0.1897	-0.1171	-0.1335	0.0147	-0.2164	0.0335	0.164	-0.0436	0.0713	0.0175	-0.0232	0.1548	0.0058	0.0883	38.5242	-7.2057	12.7243
50	2.2966	-0.1709	2.1283	0.6132	-0.1356	3.3949	-0.0131	0.0078	-0.1001	0.0314	0.0139	-0.1039	0.0344	0.0994	-0.0008	0.0417	0.0082	-0.0294	0.0941	0.009	0.0765	42.0179	2.1217	20.4908

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	26 - 37
2	X-RAY DIFFRACTION	2	A	38 - 95
3	X-RAY DIFFRACTION	3	A	96 - 154
4	X-RAY DIFFRACTION	4	A	155 - 295
5	X-RAY DIFFRACTION	5	A	296 - 302
6	X-RAY DIFFRACTION	6	B	26 - 37
7	X-RAY DIFFRACTION	7	B	38 - 95
8	X-RAY DIFFRACTION	8	B	96 - 154
9	X-RAY DIFFRACTION	9	B	155 - 248
10	X-RAY DIFFRACTION	10	B	249 - 301
11	X-RAY DIFFRACTION	11	C	26 - 37
12	X-RAY DIFFRACTION	12	C	38 - 95
13	X-RAY DIFFRACTION	13	C	96 - 154
14	X-RAY DIFFRACTION	14	C	155 - 286
15	X-RAY DIFFRACTION	15	C	287 - 301
16	X-RAY DIFFRACTION	16	D	26 - 37
17	X-RAY DIFFRACTION	17	D	38 - 107
18	X-RAY DIFFRACTION	18	D	108 - 154
19	X-RAY DIFFRACTION	19	D	155 - 242
20	X-RAY DIFFRACTION	20	D	243 - 300
21	X-RAY DIFFRACTION	21	E	26 - 38
22	X-RAY DIFFRACTION	22	E	39 - 75
23	X-RAY DIFFRACTION	23	E	76 - 119
24	X-RAY DIFFRACTION	24	E	120 - 158
25	X-RAY DIFFRACTION	25	E	159 - 302
26	X-RAY DIFFRACTION	26	F	26 - 37
27	X-RAY DIFFRACTION	27	F	38 - 74
28	X-RAY DIFFRACTION	28	F	75 - 119
29	X-RAY DIFFRACTION	29	F	120 - 177
30	X-RAY DIFFRACTION	30	F	178 - 299
31	X-RAY DIFFRACTION	31	G	26 - 36
32	X-RAY DIFFRACTION	32	G	37 - 99
33	X-RAY DIFFRACTION	33	G	103 - 109
34	X-RAY DIFFRACTION	34	G	110 - 153
35	X-RAY DIFFRACTION	35	G	154 - 298
36	X-RAY DIFFRACTION	36	H	26 - 41
37	X-RAY DIFFRACTION	37	H	42 - 100
38	X-RAY DIFFRACTION	38	H	101 - 107
39	X-RAY DIFFRACTION	39	H	108 - 154
40	X-RAY DIFFRACTION	40	H	155 - 299
41	X-RAY DIFFRACTION	41	I	26 - 37
42	X-RAY DIFFRACTION	42	I	38 - 76
43	X-RAY DIFFRACTION	43	I	77 - 119
44	X-RAY DIFFRACTION	44	I	120 - 154
45	X-RAY DIFFRACTION	45	I	155 - 300
46	X-RAY DIFFRACTION	46	J	26 - 37
47	X-RAY DIFFRACTION	47	J	38 - 107
48	X-RAY DIFFRACTION	48	J	108 - 154
49	X-RAY DIFFRACTION	49	J	155 - 242
50	X-RAY DIFFRACTION	50	J	243 - 301

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