PDB-6s5e: Non-square conformation of KtrA A80P mutant ring with bound ATP

ID or keywords:

Entry

Database: PDB / ID: 6s5e

Title

Non-square conformation of KtrA A80P mutant ring with bound ATP

Components

Ktr system potassium uptake protein A

Keywords

TRANSPORT PROTEIN / RCK domain / potassium homeostasis /

cation channel / non-square conformation octameric ring /

atp

Function / homology

Function and homology information

monoatomic cation transmembrane transporter activity / potassium ion transport / identical protein binding /

plasma membrane
Similarity search - Function

Biological species

Bacillus subtilis subsp. subtilis str. 168 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.893 Å

Authors

Teixeira-Duarte, C.M. / Fonseca, F. / Morais-Cabral, J.H.

Funding support

Portugal, 2items

Citation

Journal: Elife / Year: 2019
Title: Activation of a nucleotide-dependent RCK domain requires binding of a cation cofactor to a conserved site.
Authors: Teixeira-Duarte, C.M. / Fonseca, F. / Morais Cabral, J.H.

History

Deposition	Jul 1, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 8, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 2024	Group: Advisory / Data collection ...Advisory / Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_unobs_or_zero_occ_atoms Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6s5e.cif.gz	732.7 KB	Display	PDBx/mmCIF format
PDB format	pdb6s5e.ent.gz	618.8 KB	Display	PDB format
PDBx/mmJSON format	6s5e.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s5/6s5e ftp://data.pdbj.org/pub/pdb/validation_reports/s5/6s5e	HTTPS FTP

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Related structure data

Related structure data	6s2jC 6s5bC 6s5cC 6s5dC 6s5gC 6s5nC 6s5oC 6s7rC 4j90S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6s5g-1 6s5b-1 5bk2-d 5u03-d 4c2b-d 2fiq-d 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	#38 - Feb 2003 Potassium Channels similarity (7)

Deposited unit

A: Ktr system potassium uptake protein A

B: Ktr system potassium uptake protein A

C: Ktr system potassium uptake protein A

D: Ktr system potassium uptake protein A

E: Ktr system potassium uptake protein A

F: Ktr system potassium uptake protein A

G: Ktr system potassium uptake protein A

H: Ktr system potassium uptake protein A

hetero molecules

204 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Ktr system potassium uptake protein A

B: Ktr system potassium uptake protein A

hetero molecules

G: Ktr system potassium uptake protein A

H: Ktr system potassium uptake protein A

hetero molecules

C: Ktr system potassium uptake protein A

D: Ktr system potassium uptake protein A

hetero molecules

E: Ktr system potassium uptake protein A

F: Ktr system potassium uptake protein A

hetero molecules

defined by author
Evidence: gel filtration
204 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	85.695, 133.873, 205.070
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Ktr system potassium uptake protein A / K(+)-uptake protein KtrA Mass: 24942.797 Da / Num. of mol.: 8 / Mutation: A80P Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus subtilis subsp. subtilis str. 168 (bacteria) Gene: ktrA, yuaA, BSU31090 / Production host: Escherichia coli (E. coli) / References: UniProt: O32080
#2: Chemical	ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate Mass: 507.181 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₃P₃ / Feature type: SUBJECT OF INVESTIGATION / Comment: ATP, energy-carrying molecule*YM
Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.95 Å³/Da / Density % sol: 58.27 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion Details: 100mM HEPES-NaOH pH 7.5, 1% PEG 6000, 2% 2-Methyl-2,4-pentanediol (MPD)

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.97857 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 6, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97857 Å / Relative weight: 1
Reflection	Resolution: 3.89→49.63 Å / Num. obs: 22230 / % possible obs: 99.5 % / Redundancy: 6.6 % / CC_1/2: 0.999 / R_merge(I) obs: 0.081 / R_pim(I) all: 0.034 / R_rim(I) all: 0.088 / Net I/σ(I): 10.3
Reflection shell	Resolution: 3.89→4.2 Å / Redundancy: 6.6 % / R_merge(I) obs: 1.339 / Mean I/σ(I) obs: 1.3 / Num. unique obs: 4413 / CC_1/2: 0.83 / R_pim(I) all: 0.561 / % possible all: 98

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Processing

Software

Name	Version	Classification
PHENIX	1.8.2_1309	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4j90

4j90

Resolution: 3.893→47.877 Å / SU ML: 0.82 / Cross valid method: FREE R-VALUE / σ(F): 0.94 / Phase error: 42.02

	R_factor	Num. reflection	% reflection
R_free	0.3172	4197	10.16 %
R_work	0.2602	-	-
obs	0.2661	22230	99.04 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 3.893→47.877 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13664	0	248	0	13912

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	14144
X-RAY DIFFRACTION	f_angle_d	0.883	19168
X-RAY DIFFRACTION	f_dihedral_angle_d	16.416	5304
X-RAY DIFFRACTION	f_chiral_restr	0.03	2208
X-RAY DIFFRACTION	f_plane_restr	0.003	2408

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
3.893-3.9372	0.6033	128	0.5305	1033	X-RAY DIFFRACTION	84
3.9372-3.9835	0.5395	138	0.4845	1225	X-RAY DIFFRACTION	99
3.9835-4.0321	0.563	143	0.4774	1261	X-RAY DIFFRACTION	100
4.0321-4.0831	0.4584	155	0.4335	1241	X-RAY DIFFRACTION	99
4.0831-4.1368	0.4868	129	0.4239	1204	X-RAY DIFFRACTION	100
4.1368-4.1934	0.4095	129	0.3986	1312	X-RAY DIFFRACTION	100
4.1934-4.2533	0.3937	146	0.358	1239	X-RAY DIFFRACTION	99
4.2533-4.3168	0.3758	159	0.3357	1216	X-RAY DIFFRACTION	100
4.3168-4.3842	0.2987	98	0.3397	1268	X-RAY DIFFRACTION	100
4.3842-4.456	0.4389	148	0.3264	1260	X-RAY DIFFRACTION	100
4.456-4.5328	0.438	130	0.3264	1283	X-RAY DIFFRACTION	100
4.5328-4.6151	0.3738	142	0.3232	1180	X-RAY DIFFRACTION	99
4.6151-4.7038	0.4957	155	0.3149	1231	X-RAY DIFFRACTION	99
4.7038-4.7997	0.3765	121	0.3224	1291	X-RAY DIFFRACTION	100
4.7997-4.904	0.3572	143	0.3461	1220	X-RAY DIFFRACTION	99
4.904-5.018	0.3668	147	0.3124	1238	X-RAY DIFFRACTION	100
5.018-5.1433	0.4434	140	0.3031	1233	X-RAY DIFFRACTION	100
5.1433-5.2822	0.3149	116	0.293	1271	X-RAY DIFFRACTION	99
5.2822-5.4374	0.3027	156	0.2957	1233	X-RAY DIFFRACTION	99
5.4374-5.6127	0.3921	150	0.2946	1230	X-RAY DIFFRACTION	100
5.6127-5.813	0.371	129	0.2876	1277	X-RAY DIFFRACTION	100
5.813-6.0453	0.3532	140	0.3043	1240	X-RAY DIFFRACTION	100
6.0453-6.3198	0.3652	152	0.3024	1231	X-RAY DIFFRACTION	100
6.3198-6.6522	0.408	120	0.3135	1288	X-RAY DIFFRACTION	100
6.6522-7.0677	0.3732	121	0.2816	1265	X-RAY DIFFRACTION	100
7.0677-7.6115	0.339	180	0.264	1209	X-RAY DIFFRACTION	100
7.6115-8.3738	0.3062	162	0.2201	1232	X-RAY DIFFRACTION	100
8.3738-9.577	0.2285	142	0.1724	1244	X-RAY DIFFRACTION	100
9.577-12.0343	0.2125	132	0.1446	1240	X-RAY DIFFRACTION	99
12.0343-47.8805	0.2248	146	0.2116	1226	X-RAY DIFFRACTION	99

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	7.8553	-0.1607	-0.6584	6.7619	0.7043	7.8237	-0.7706	-1.2811	0.0426	0.5444	-0.1568	1.2771	2.0276	-2.6969	0.8444	1.8121	-1.0436	0.7893	2.1992	-0.1873	1.5576	7.5806	-22.0802	2.6099
2	5.3813	0.8139	0.2674	4.1041	0.8783	3.0599	-0.5274	-2.0049	-1.4612	3.4642	-1.1815	2.0437	-0.0565	-1.6314	0.5548	2.3211	-0.665	0.9756	3.3335	0.1534	0.6813	9.7632	-19.6329	11.1387
3	9.5578	-0.7514	2.0025	6.6734	5.6408	6.0112	0.7193	-2.3704	0.5924	-0.5238	0.9525	-1.0483	-0.1792	2.7016	-1.4028	1.3642	-0.7466	0.1712	3.1802	-0.691	1.294	20.3146	-10.1342	7.5204
4	3.8092	-3.1086	-3.3508	6.5807	0.3337	3.7101	-0.1855	1.148	-0.9975	-0.2809	0.2131	1.1667	-2.7462	1.056	-0.3425	1.1732	0.2082	-0.2136	3.2505	-0.4414	1.325	21.0234	-11.2609	-19.7424
5	1.4469	-2.7039	1.6298	4.97	-2.9948	1.8051	-0.5814	-0.5547	-0.2075	-0.9815	0.2845	0.023	-0.5575	-0.6584	-0.0358	3.4588	1.7843	0.2324	3.0718	0.0213	-0.2769	23.6816	-19.1014	-40.7215
6	2.0102	-0.7286	2.5962	6.4154	-0.3209	9.7766	1.7945	1.2909	-0.5364	-2.7342	-1.139	-0.2432	-0.1656	1.4789	-0.7225	1.5417	0.3147	-0.2199	2.3993	-0.2218	1.0495	25.2065	-19.9531	-32.4097
7	7.7986	-0.7543	-2.7632	9.2043	5.391	3.9488	1.6921	-0.5984	1.6052	-0.0325	-1.6735	-1.2	-1.1086	0.5454	-0.1938	1.0555	-0.2779	0.2769	1.5965	0.0125	1.0058	15.1943	1.3229	-17.4074
8	7.9398	-2.6099	-2.4371	9.5464	1.9674	6.281	1.1117	-0.471	1.0923	-0.8652	-0.6521	-1.0811	-0.9102	-2.8207	-0.6355	0.9476	0.167	-0.0034	2.0508	-0.1261	0.8841	8.0338	7.6941	-16.9815
9	5.9304	-2.5458	3.6283	8.0156	-1.3616	2.9137	0.987	0.298	0.1124	0.8043	0.7182	-0.1716	-1.1839	-0.3656	-0.7645	1.2111	0.0344	-0.2569	0.9056	-0.249	0.904	-3.8704	0.313	-17.6467
10	7.8756	-1.9612	4.8375	3.9554	0.2156	6.522	-1.2657	-0.4703	-1.7134	-0.7834	0.0267	-0.6712	0.2033	-1.4249	0.2469	0.4234	0.0072	-0.586	2.5458	-1.3464	2.1483	0.4298	-8.0978	-18.1182
11	5.4799	-2.5389	0.1623	4.5094	1.1022	0.3694	-0.0552	0.0933	-0.2312	-0.5018	0.2053	-0.675	-0.6237	0.454	0.0212	1.5934	-1.584	-0.2723	2.2171	0.1867	1.8825	14.397	-18.559	-6.6246
12	7.1552	-1.2219	3.1645	3.0359	-2.7318	3.1233	-1.1291	-0.8313	-1.1382	1.8613	0.9092	1.3467	0.3591	-1.3701	-0.0361	0.8792	-0.1151	0.4091	1.848	0.2685	1.5638	22.3058	-26.2893	-13.5271
13	3.5568	-2.8511	0.7223	3.8692	-2.926	6.2376	0.423	0.9437	-0.9773	-0.4848	0.4568	-0.0132	0.0928	0.5637	-0.8811	1.9156	-0.1376	-0.2718	1.5468	0.5402	1.3047	36.957	-29.3625	-13.672
14	6.406	1.0105	-0.2597	5.6787	0.4118	7.3474	-1.0811	0.8432	-0.2256	0.5192	0.3436	-0.0899	0.0806	0.7112	0.3896	1.4115	0.0564	-0.1928	1.9431	0.4593	1.084	32.2339	-30.5044	-12.7838
15	3.8822	-1.3447	-1.3526	4.2974	-2.2061	5.655	-0.1406	1.2049	0.1674	-0.396	-0.4327	-0.1169	0.8658	2.0028	0.5638	1.5224	0.7131	-0.3278	1.7579	0.0735	1.5881	30.1913	-13.292	-75.5871
16	2.0303	1.6322	-0.1258	2.1333	-4.9039	2.0185	0.2307	-0.1565	0.5036	-1.0326	-1.4421	-0.5901	1.0577	2.653	0.6281	1.6583	0.3592	-0.2388	2.3989	-0.2713	1.0964	25.1019	-6.0378	-83.8473
17	4.9632	1.0386	-5.2084	3.2978	0.9293	6.8996	1.9086	0.5857	0.3111	-0.6521	-0.595	0.3878	0.1353	-2.9645	-0.978	1.1018	0.3919	-0.1601	2.3174	0.564	1.7036	15.7178	-0.656	-75.0996
18	2.7334	1.2798	-2.5317	4.3996	1.133	3.0861	0.1409	0.29	1.2274	-0.545	0.0759	2.3485	0.0821	0.5082	-0.278	1.1407	-0.1124	-0.4574	2.2482	1.0931	1.9403	-0.4463	-8.4905	-50.876
19	8.0199	-7.7708	-6.4244	9.3032	4.3912	7.1214	1.985	-0.0828	-2.0339	1.1428	-1.9132	-0.7683	0.1644	-1.419	-0.2969	1.583	-0.4487	-1.0326	2.1673	1.1305	2.9568	-1.8204	-16.3941	-49.9242
20	4.0116	3.2031	0.746	4.8541	3.1996	3.4474	0.5331	-0.4276	-0.1001	-0.8836	-0.5987	2.6328	-0.6539	-2.508	0.3625	1.8315	0.7253	0.3847	2.6151	1.0854	3.3432	-2.7001	-10.5275	-48.7996
21	9.2978	1.6666	8.9371	6.5508	-0.6748	9.4564	1.2838	-0.2339	2.2744	-0.6345	-0.0457	0.4521	-1.3807	-0.2738	-0.9679	0.9416	0.0849	0.2255	0.7501	0.2508	2.0549	12.6148	9.0596	-58.5709
22	8.2492	1.9223	-0.8674	2.1357	-4.698	2.0999	-1.5609	1.0444	0.951	-0.0148	-0.5344	0.1998	-0.0743	-0.2251	1.3627	1.1477	-0.2833	0.0333	1.4791	-0.4089	2.1099	16.8645	15.9195	-60.5749
23	8.7842	3.3834	5.3816	2.4513	1.5345	9.6655	-0.3887	-1.867	1.1215	-2.642	-0.429	1.7676	-1.4073	2.4917	0.4638	1.2133	-0.0095	0.4231	0.9248	-0.6564	3.3271	21.2482	18.2286	-55.0522
24	5.4795	1.8169	3.8641	2.0966	2.0423	7.2823	-0.4128	0.1388	1.8939	0.39	-3.0315	-0.2734	-0.8975	0.9814	0.5217	0.9124	0.9356	1.1291	0.3472	-3.1512	-1.1767	20.0926	9.5762	-50.8957
25	9.0627	-4.3349	-0.6014	2.0137	6.2409	6.1414	0.7285	-1.7712	2.2259	1.334	1.4703	-0.2215	-1.3461	1.9763	-1.7516	1.4105	0.2189	0.1181	0.8974	-0.2729	0.6616	29.3982	7.1378	-49.565
26	5.9449	-1.4764	0.121	6.2188	-0.3465	2.7515	-0.2155	-1.3257	-0.8751	0.1761	1.0016	0.7946	0.1236	0.6625	-0.7021	0.7714	-0.061	0.0192	3.112	0.2272	1.5174	24.8908	-1.064	-51.1479
27	5.5296	1.0705	-1.7144	4.654	-4.0197	3.4795	0.3767	0.2084	0.3915	-1.0584	0.6158	1.1653	1.2809	-0.8835	-0.4221	1.76	-0.6975	-0.2417	-2.6356	0.8493	1.6234	17.3794	-10.9344	-67.9563
28	4.2984	2.6144	-2.1822	6.0408	0.5473	1.7501	-2.2163	-0.8427	-0.3195	0.0454	2.0199	-0.3109	0.0455	-0.1671	0.2374	1.3983	0.3066	-0.3172	1.1637	-0.208	1.929	2.3757	-20.4846	-69.6681
29	4.3087	3.1599	-2.9469	6.0708	-0.9381	5.4794	0.0749	0.4626	0.575	-0.1895	0.7539	0.8017	0.1287	-1.1948	-0.4569	2.3794	0.0178	0.0675	0.69	0.106	2.9669	-5.2493	-19.2377	-67.5913
30	0.605	-0.0973	1.9991	0.0401	-0.2604	6.558	-0.232	0.0045	-0.6415	-0.2384	-0.4205	0.5098	0.9817	-1.0322	0.6532	1.5883	-0.8066	-0.8915	2.2073	0.0239	3.2449	-9.5826	-19.0629	-72.8739
31	8.0072	-6.7334	0.8109	7.5327	-1.4276	3.1306	0.3128	1.0276	0.0744	-0.7393	1.2639	0.0294	1.8339	0.5619	-0.9642	1.9622	0.0361	-0.3328	2.1571	-1.0455	2.6279	4.7668	-24.5203	-68.0493
32	4.4779	0.7198	-1.1561	3.2178	-1.2872	4.2896	-1.2342	-1.8863	-0.1051	0.676	0.0211	-0.6604	-1.0528	0.5578	0.7242	1.4042	-0.5745	-0.4617	2.2469	-0.7295	0.9405	32.6066	-52.0098	-30.7258
33	4.3704	-0.5316	1.3589	3.3237	0.5967	7.442	0.8874	-0.5569	-0.1925	-1.3769	-0.6293	0.4436	1.6062	-0.0658	-0.2982	1.3824	-0.1303	-0.11	1.6256	-0.0767	0.6988	19.4542	-55.9681	-61.5363
34	6.7578	-2.555	-1.4698	7.9946	-0.0066	2.6945	0.2888	-0.4035	-2.0247	0.3693	0.3009	1.0952	0.7537	0.0012	-0.3957	1.1297	0.0635	-0.3001	1.3826	-0.3057	0.8528	31.5855	-77.5492	-53.2249
35	8.0372	-0.5356	-1.0321	9.2641	0.0882	5.6389	0.9637	0.8583	-0.0801	0.0034	-0.4269	-0.1547	0.5359	0.0746	-0.3954	1.0918	0.3127	0.1125	2.0901	-0.235	0.7131	41.2514	-70.5759	-57.2406
36	2.0241	-3.1077	-3.6686	2.0466	-4.3117	4.8884	-0.5351	2.0385	0.9645	-0.6134	-0.2605	-0.3469	-1.059	-0.1397	0.6128	0.8829	-0.2861	-0.1039	2.2873	0.3122	1.0764	43.7935	-59.8114	-55.0384
37	7.1999	-4.2013	2.1506	4.3851	-0.5129	1.4519	0.0372	1.4556	2.5866	0.065	-0.7721	0.4413	0.3366	-1.8379	0.7514	1.2214	-0.0138	-0.5971	1.3637	-0.349	1.9067	23.8774	-47.7603	-48.9721
38	3.5431	1.9014	2.4858	3.1443	2.9075	2.9789	0.7018	-0.5934	0.8999	0.286	1.6138	-0.2677	0.9433	-0.9506	-1.0021	1.4721	0.6029	-0.5997	2.695	-1.0986	2.0995	4.4192	-37.4685	-47.9147
39	6.0437	-0.1083	2.2239	9.29	3.62	5.3488	-0.5162	2.0007	0.8306	-0.3986	-0.9234	0.8696	1.2878	-1.7148	-0.1998	1.0911	1.2336	-1.1772	0.8102	0.5569	1.8039	8.1585	-43.9942	-54.735
40	0.2746	-0.7168	0.9668	1.5464	-2.2732	3.5034	-0.0247	-0.4308	1.2056	2.232	-0.2804	0.1112	-1.2619	-1.6366	0.3875	0.054	0.8003	-2.0509	3.3598	-1.9417	2.7387	2.1944	-44.3232	-51.3381
41	9.0432	5.9556	0.2625	1.9022	-2.1135	7.4577	-0.839	-0.0448	0.7635	-0.2621	-0.134	0.8348	-1.2717	1.3777	0.7472	1.2095	0.0089	-0.1571	1.9832	-0.3747	1.0073	16.9772	-37.8221	-51.1258
42	8.1763	-0.4868	4.9821	9.5991	-1.8239	8.5349	-0.9971	0.3258	1.8159	-0.0112	0.6737	-1.1935	-0.7507	0.9359	-0.1266	1.0648	-0.2232	0.0406	1.4033	-0.0609	1.4356	69.1443	15.175	5.7781
43	2.3635	0.4083	-2.3392	3.7827	-1.0567	6.0689	-0.7675	-0.0621	2.5327	-0.161	-2.2284	-1.2987	-0.0419	-0.1558	0.6481	2.0662	-0.504	-0.4338	1.9991	-1.2556	0.1471	71.3937	13.8585	14.5344
44	8.7772	-0.7478	4.6439	2.5258	-1.2622	9.8115	0.1492	-1.1159	-0.9113	0.7667	0.3705	0.8404	0.4954	-1.2542	-0.5288	0.7278	-0.5396	-0.5581	4.3395	-0.4921	1.0112	61.4025	3.5365	17.3291
45	2.6185	2.8133	-0.1787	2.0121	7.1152	7.1391	-0.4936	0.9255	-0.8448	0.5156	0.6538	-1.01	1.5675	-1.6768	-0.5945	0.1099	-0.1678	-0.7104	2.9615	-1.5381	2.5513	54.4317	-2.1929	-3.8554
46	9.199	4.6827	-0.2461	5.7168	-3.3904	3.2536	1.5194	-0.5046	-0.1811	1.6198	0.0042	0.8197	0.6863	-0.0509	-1.4516	1.4525	0.0052	0.1384	3.2829	0.1064	1.0805	44.1319	3.2341	-8.6914
47	1.3798	-0.911	1.4697	5.5672	3.0128	5.4898	0.4708	0.6351	0.5503	-0.7187	-0.2278	0.831	-0.7109	-1.8707	-0.2509	1.2772	0.0341	-0.0719	2.4153	0.0944	1.5717	40.0213	11.806	-21.6632
48	2.0087	3.387	1.9629	8.2958	-3.177	2.0522	-1.6194	0.2327	-0.5983	0.3182	0.3644	0.8246	1.7955	0.1909	1.5056	1.6041	-0.6514	0.1649	2.7834	0.1167	1.1727	38.3996	1.8206	-14.568
49	6.3684	-2.6847	-3.2788	5.8644	-2.241	4.0514	0.7294	0.0193	-1.9888	-0.356	0.2067	-0.4487	0.4562	-0.3355	-0.4666	1.0434	0.3241	-0.9151	2.7009	0.1154	1.9207	55.0046	-10.9158	-5.6055
50	2.9528	-2.6003	0.3697	3.3846	-1.3103	2.0047	0.4047	-2.2948	0.1192	0.3919	-0.7403	-0.9278	2.1435	-0.2304	0.1256	0.8912	-0.0487	-0.3264	2.3055	-0.3104	2.3201	61.5889	-19.1826	-5.4554
51	8.5416	0.4677	-0.5301	4.6835	-2.2812	6.1225	0.6166	1.7313	-3.3793	-0.0527	-0.1532	0.5605	-0.1429	0.2	-0.2974	1.1615	-0.4905	-1.0316	2.1279	-2.8828	-3.495	66.3665	-9.8045	-13.7025
52	9.4526	-3.3875	-2.9379	6.0473	2.8026	5.2718	-0.0007	0.945	1.658	1.0335	0.9208	-1.1373	-0.1453	-0.0549	-0.8993	1.2256	-0.3081	-0.0347	1.8786	0.5493	1.3625	58.8687	9.4445	-5.2124
53	5.2269	-1.0952	7.1156	0.1799	-1.483	9.5925	-0.1058	-0.1877	0.4172	0.1802	-0.2491	1.4451	-0.4767	-1.11	0.1535	1.6598	1.1412	-0.1676	2.6101	-0.3331	2.619	34.0049	23.1994	7.3841
54	2.7118	-2.2081	0.494	3.9272	1.9567	2.5993	0.2507	-0.7256	0.0413	-0.7676	0.8413	0.0336	-0.8767	-1.4056	-0.6912	1.6515	0.6149	-0.5831	1.9237	-0.2387	3.0695	35.5207	16.9459	-0.4432
55	0.3552	-0.9783	1.823	2.387	-4.622	9.0841	-0.0756	0.0436	0.8959	0.6226	0.6486	0.2219	-0.4115	-0.8304	-0.1536	1.6248	1.0838	0.0668	2.6829	-0.0249	2.2093	31.0724	16.2945	4.7071
56	4.1761	3.7608	1.8332	3.4415	1.7031	0.7336	0.0962	-2.03	1.6771	0.3367	-0.6711	1.9605	-0.6577	0.8782	0.5675	1.8637	0.4178	-0.3027	3.2624	-1.5748	2.6489	44.8239	23.4389	0.2825

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 44 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 45 through 81 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 82 through 123 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 124 through 157 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 158 through 171 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 172 through 222 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 6 through 27 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 28 through 81 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 82 through 94 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 95 through 123 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 124 through 137 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 138 through 157 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 158 through 191 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 192 through 222 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 6 through 66 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 67 through 94 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 95 through 137 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 138 through 171 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 172 through 191 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 192 through 222 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 6 through 27 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 28 through 44 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 45 through 66 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 67 through 81 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 82 through 94 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 95 through 123 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 124 through 137 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 138 through 171 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 172 through 191 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 192 through 203 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 204 through 222 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 6 through 106 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 107 through 222 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 6 through 66 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 67 through 106 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 107 through 123 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 124 through 157 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 158 through 171 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 172 through 191 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 192 through 203 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 204 through 222 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 6 through 44 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 45 through 81 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 82 through 123 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 124 through 137 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 138 through 157 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 158 through 203 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 204 through 222 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 6 through 27 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 28 through 66 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 67 through 106 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 107 through 157 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 158 through 171 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 172 through 191 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 192 through 203 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 204 through 222 )

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