PDB-6s5g: Non-square conformation of KtrA A80P mutant ring with bound ADP

ID or keywords:

Entry

Database: PDB / ID: 6s5g

Title

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

Components

Ktr system potassium uptake protein A

Keywords

TRANSPORT PROTEIN / RCK domain / potassium homeostasis /

cation channel / non-square conformation octameric ring /

adp

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: 4.33 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	6s5g.cif.gz	718.1 KB	Display	PDBx/mmCIF format
PDB format	pdb6s5g.ent.gz	605 KB	Display	PDB format
PDBx/mmJSON format	6s5g.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/s5/6s5g ftp://data.pdbj.org/pub/pdb/validation_reports/s5/6s5g	HTTPS FTP

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Related structure data

Related structure data	6s2jC 6s5bC 6s5cC 6s5dC 6s5eC 6s5nC 6s5oC 6s7rC 4j90S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6s5b-1 6s5e-1 5bk2-d 5u03-d 6g2s-d 5xov-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

203 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
203 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	85.335, 132.925, 203.263
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-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine diphosphate Mass: 427.201 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, 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: 2.89 Å³/Da / Density % sol: 57.42 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion / Details: 100mM HEPES-NaOH pH 7.5, 2% PEG 4000, 20% glycerol

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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: 4.33→49.28 Å / Num. obs: 14674 / % possible obs: 91.9 % / Redundancy: 6.9 % / CC_1/2: 0.995 / R_merge(I) obs: 0.191 / R_pim(I) all: 0.072 / R_rim(I) all: 0.205 / Net I/σ(I): 7.9
Reflection shell	Resolution: 4.33→4.84 Å / Redundancy: 4.7 % / R_merge(I) obs: 0.568 / Mean I/σ(I) obs: 2.6 / Num. unique obs: 3464 / CC_1/2: 0.873 / R_pim(I) all: 0.263 / R_rim(I) all: 0.614 / % possible all: 79.1

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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: 4.33→49.28 Å / SU ML: 0.72 / Cross valid method: FREE R-VALUE / σ(F): 0.07 / Phase error: 35.22

	R_factor	Num. reflection	% reflection
R_free	0.3143	2650	10 %
R_work	0.2537	-	-
obs	0.2597	14674	89.06 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 4.33→49.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13528	0	216	0	13744

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	13976
X-RAY DIFFRACTION	f_angle_d	0.729	18936
X-RAY DIFFRACTION	f_dihedral_angle_d	13.873	5224
X-RAY DIFFRACTION	f_chiral_restr	0.027	2192
X-RAY DIFFRACTION	f_plane_restr	0.003	2384

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 (%)
4.3288-4.4075	0.3574	100	0.3587	911	X-RAY DIFFRACTION	63
4.4075-4.4922	0.3689	127	0.3197	1062	X-RAY DIFFRACTION	76
4.4922-4.5839	0.328	117	0.3313	1025	X-RAY DIFFRACTION	74
4.5839-4.6835	0.4091	115	0.3127	1075	X-RAY DIFFRACTION	76
4.6835-4.7923	0.3883	116	0.3192	1048	X-RAY DIFFRACTION	74
4.7923-4.9121	0.3786	104	0.3314	1050	X-RAY DIFFRACTION	74
4.9121-5.0447	0.3456	126	0.3181	1040	X-RAY DIFFRACTION	74
5.0447-5.193	0.3974	136	0.3191	1226	X-RAY DIFFRACTION	89
5.193-5.3604	0.4089	150	0.3125	1441	X-RAY DIFFRACTION	99
5.3604-5.5518	0.3582	138	0.3018	1384	X-RAY DIFFRACTION	99
5.5518-5.7737	0.3357	171	0.3026	1406	X-RAY DIFFRACTION	99
5.7737-6.0361	0.3741	146	0.2807	1400	X-RAY DIFFRACTION	100
6.0361-6.3537	0.315	134	0.2779	1420	X-RAY DIFFRACTION	100
6.3537-6.7508	0.3237	153	0.2526	1398	X-RAY DIFFRACTION	99
6.7508-7.2706	0.3379	161	0.2558	1407	X-RAY DIFFRACTION	100
7.2706-7.9994	0.2967	180	0.2202	1397	X-RAY DIFFRACTION	100
7.9994-9.1506	0.22	150	0.1748	1398	X-RAY DIFFRACTION	99
9.1506-11.5045	0.2172	153	0.1617	1402	X-RAY DIFFRACTION	99
11.5045-49.2843	0.3008	173	0.2261	1373	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	7.9871	-2.0012	0.5444	9.425	-2.1062	1.0125	0.677	0.1652	-1.3514	-1.5274	-0.5996	1.0942	0.361	0.3567	0.0508	0.6076	0.1581	-0.0949	1.6155	-0.1668	0.8501	-11.0633	-5.9301	-17.1603
2	9.0485	-6.1959	-8.0652	7.7911	6.1474	2.0814	0.7875	0.4678	-0.2943	-0.4876	-0.4171	0.1466	-1.1939	-0.9632	-0.7054	0.591	0.1045	0.118	0.7906	0.3317	0.6736	-0.4598	1.6348	-19.1137
3	3.4257	1.2031	-1.342	5.5965	2.0358	1.7297	-0.3353	-0.8315	-0.083	0.5831	0.6755	-0.1708	1.0879	1.2623	-0.2742	1.1426	0.4236	-0.0525	1.3873	0.7131	1.9549	0.3834	10.4061	-16.785
4	7.5394	-3.4115	5.339	6.6202	-0.9354	4.3636	0.821	-0.261	2.0376	0.6026	-1.0423	-0.3679	0.4439	-0.0735	0.1659	0.6463	-0.1832	0.005	1.3428	-0.169	1.2048	-18.4613	21.8158	-9.865
5	2.3699	-1.0286	-2.4631	0.5756	1.7762	9.8895	-0.0623	0.2906	2.2801	-0.6571	-0.4865	-1.1105	-2.2684	-0.9247	-0.1416	1.4048	-0.1062	-0.1074	0.6222	-0.0964	0.7452	-30.551	28.3569	-9.1552
6	7.7238	6.6795	2.5481	8.5988	3.0159	1.0705	0.5952	1.3561	0.0441	0.3934	-0.7514	-0.1739	-0.1078	-1.0141	0.1027	1.3063	0.3856	0.2661	2.4579	0.2681	0.8511	-36.9781	36.2425	-13.986
7	0.4389	0.1809	0.5937	-0.0105	0.1524	0.7229	0.4874	-0.1835	-0.4175	0.3075	-0.0729	0.1487	-0.4488	-1.2328	-0.3679	1.8354	-0.3935	-0.0787	2.5108	-0.2137	0.7903	-40.1435	24.1736	-13.7669
8	4.2323	4.324	3.4793	9.4577	2.9788	2.9226	-1.7222	-0.4285	0.2583	0.3069	-1.1518	-0.2154	0.2851	0.8805	1.1389	0.494	-0.5393	1.0637	1.964	0.7334	-0.5484	-27.1187	33.2047	-11.5483
9	2.9145	1.6179	-3.9473	5.7327	1.222	8.1402	-0.0183	-2.1436	-0.0447	1.0493	0.0109	-1.7191	-0.3625	2.2453	-0.1172	1.1595	-0.2475	-0.3115	1.8352	0.1093	0.7844	-6.9368	19.9319	6.0167
10	3.6978	0.3296	-3.3102	4.9766	1.8667	2.2671	-0.3909	-0.0345	-0.6552	0.9509	1.6277	0.2759	-0.427	-0.6454	-0.9501	1.2445	0.252	-0.0311	1.0392	0.1479	0.425	-18.8283	10.3716	3.5968
11	5.7628	2.8412	-2.5035	4.4192	1.6447	5.6391	0.1997	-1.2681	-0.0151	-0.4005	-0.9912	-0.2628	0.6643	1.5286	0.6447	1.2717	0.2948	-0.0149	1.4269	0.0968	0.6201	-24.6404	20.6494	-31.2723
12	9.3184	4.1504	-4.7292	2.0683	-1.2251	3.9986	0.187	-1.1809	-0.7889	0.8469	0.2347	1.0246	0.5913	0.4565	0.0033	1.7324	-0.1761	0.2378	0.9975	0.3567	0.6308	-28.7054	13.4221	-29.5921
13	2.3761	-0.948	-1.0725	7.5327	-4.8649	5.3987	0.7748	-0.197	0.5778	1.1615	0.3566	1.05	-0.8175	-0.3063	-0.4583	1.2869	0.5794	-0.4684	-0.8675	-0.0515	0.9125	-23.8003	14.2545	-70.2544
14	5.7409	-3.0368	-4.7378	4.0646	1.568	6.9239	-0.606	1.522	-0.531	0.1551	-0.4995	0.615	0.8058	-1.244	0.6061	1.5981	0.3855	-0.5108	0.5648	-0.0791	0.9896	-32.769	13.5524	-77.2909
15	7.9593	0.5646	3.1191	8.3882	-0.5834	6.4834	-0.1616	1.1829	1.3418	-1.2395	0.3835	-0.4868	-0.548	-0.1835	0.0932	1.0269	-1.0128	-0.6678	0.8854	-0.3056	0.9747	-23.613	10.9305	-81.0308
16	5.0944	0.027	4.3607	1.2744	1.325	4.8226	-0.1061	1.5589	0.9467	-1.1555	-0.1945	-0.4803	-0.0039	-0.3548	0.2689	1.1607	-1.1069	0.0104	0.6412	-0.5859	1.4707	-21.501	4.2041	-83.1272
17	6.1511	-1.629	0.6425	0.5017	0.7035	2.0574	-0.2677	-0.1365	-0.6419	-0.354	-0.0064	0.0333	0.2921	0.7013	0.2404	1.1172	0.7499	-0.8434	1.1383	-0.0636	1.5959	-15.0552	-1.407	-79.8754
18	1.557	-3.6559	2.0524	1.9857	1.9643	2.0125	-0.3742	1.1846	0.3649	0.2631	-0.2458	-0.3116	-0.4998	0.3516	0.474	0.9483	0.2826	-0.0499	1.0836	0.3912	1.5148	-11.2179	0.5039	-59.9968
19	2.4871	1.5052	2.9325	2.2429	-1.0864	8.921	-0.6783	0.7384	-1.1237	-0.4185	0.5065	-0.8412	1.4441	-0.7627	0.407	1.5346	-0.1662	0.0296	1.334	-0.2564	0.8833	0.5118	9.0744	-49.2971
20	1.5209	3.1224	-0.8516	9.0934	-2.125	4.8441	0.2485	0.014	-0.146	0.8246	-1.1202	-0.7096	-0.026	2.0026	0.7024	1.1974	0.8502	-0.2219	2.1584	-0.3404	0.9378	2.4014	13.1145	-47.393
21	9.3175	-4.139	-3.6911	7.237	2.7642	7.4546	-0.7046	-0.1133	-1.5585	-0.131	0.0786	-1.0541	1.0963	0.9961	0.7023	0.6451	0.0039	0.0778	0.6399	0.116	1.0432	-19.3289	-12.0043	-54.7921
22	2.827	-0.8695	-0.7761	5.1087	-2.3592	2.141	0.2902	-2.3502	-0.6262	-0.1315	1.1843	-1.4333	-1.3526	-0.3854	-0.9193	0.6664	-0.0317	0.043	0.8406	-0.0966	0.9171	-22.3786	4.3549	-55.2536
23	3.4569	0.6155	-1.0021	6.0021	1.3172	6.6835	-0.071	-0.5657	-0.359	-0.8527	0.5897	0.7122	0.1288	0.1576	-0.7295	1.1115	0.2987	-0.0652	1.1006	0.4107	1.1014	0.7425	20.6304	-66.8636
24	1.972	0.5612	-1.6992	2.1332	2.4186	5.7058	-0.4924	-0.8726	-0.6236	-0.7378	0.5898	0.2996	-1.7964	0.3345	-0.2343	1.091	0.1628	0.2789	1.3842	0.3568	1.2257	0.8415	23.2053	-67.862
25	4.5948	2.0079	-1.5283	3.116	-2.5219	3.8493	0.7375	-0.505	1.5317	0.1325	0.624	1.3664	0.0381	-0.4222	-0.7174	0.8999	-0.22	0.6365	0.0975	1.1594	0.7871	-37.1275	49.5134	-35.2122
26	1.9992	2.1699	6.3579	6.5997	-0.8763	3.9347	1.0479	-1.6655	1.0026	1.4949	0.7573	0.7758	0.1987	-0.4054	-1.3594	1.4027	-0.1792	0.5539	2.0967	-0.0752	0.9598	-36.3278	53.1652	-20.7912
27	4.2641	-1.3082	-2.4105	6.4715	-0.7559	5.9666	0.2708	-0.6539	-0.8327	0.1187	0.1755	-0.1658	0.9281	0.3022	0.044	0.2598	0.7807	1.0727	1.7988	0.1567	-0.3375	-28.9485	52.8941	-27.8729
28	1.7222	1.074	1.4883	2.7184	0.3505	3.5472	-1.9338	-1.1374	1.0027	-0.3129	0.9731	1.1588	-0.7705	1.227	0.1531	-0.6879	-0.6435	0.569	2.3058	-0.0166	0.8206	-23.9719	62.1881	-34.6334
29	2.0443	-1.4471	8.6588	7.459	-3.0937	2.0446	0.9559	2.2598	0.8045	-0.6521	1.2474	0.7436	-1.1299	0.1229	-1.4395	1.5789	-0.4433	-0.107	2.3202	-0.089	0.5477	-18.9267	58.7069	-57.6011
30	7.8477	-2.6068	1.0252	7.0289	-0.9597	9.9322	2.2343	0.559	-0.1659	-1.8593	-0.437	-0.4723	-0.433	-0.4651	-1.7521	1.3265	0.1259	0.1859	1.1927	0.0312	0.7193	-18.1545	50.1254	-70.6634
31	4.1179	4.8089	-2.3623	7.968	-2.7868	1.3472	-0.9534	0.5982	0.9516	0.284	0.6225	0.0785	-0.875	0.5941	0.456	1.3266	0.0978	-0.2972	1.2061	0.2343	1.304	-14.3932	59.0441	-65.8312
32	5.6881	1.5302	1.6353	8.4051	-4.4865	3.5301	0.2217	-0.5752	0.1964	0.1738	-0.3695	-2.1278	0.0086	1.3718	0.2352	0.7389	0.4126	0.1623	0.9712	0.0239	0.8431	-27.0548	72.5313	-52.2588
33	6.5261	-0.8038	-0.0262	3.5089	-0.2369	0.035	0.3031	-0.728	0.7092	0.6756	-0.0553	-0.8318	-0.5169	-0.3022	-0.0938	0.8182	-0.9313	0.2201	1.0754	-0.7222	1.4076	-28.8482	80.4857	-49.4061
34	0.0944	0.4043	-0.0258	1.7839	-0.1122	0.0021	-0.0972	0.0848	0.8976	1.285	-0.2774	0.8406	-0.2565	0.563	-0.0294	2.0562	-0.4176	-0.2522	-0.2002	0.2134	0.9932	-40.9288	82.9562	-54.2904
35	8.0138	1.6139	-2.8381	2.2771	-6.7633	2.0315	0.3525	0.5517	0.6397	-0.8752	-0.1341	-1.1573	0.1766	-0.1194	0.1743	0.884	0.4491	0.0202	1.3844	0.3851	0.9394	-37.1279	73.8866	-57.0262
36	3.9753	1.4285	-3.756	2.747	-1.0448	3.5704	-0.1376	0.8017	0.5606	-0.5123	-0.2106	0.0843	-0.8133	-0.3364	0.2472	0.8149	-0.1461	-0.7073	1.871	-0.3901	0.4207	-46.1072	71.6913	-54.561
37	4.858	-2.6295	-0.771	7.3801	2.1586	2.5452	-0.2024	0.3146	-0.1323	-0.6176	0.1877	0.0224	0.8619	-0.7265	-0.2814	0.7144	1.1654	-0.5567	1.8407	1.1515	-1.8888	-39.3745	67.4459	-56.9516
38	1.3357	-0.8222	2.4386	4.4459	-0.9476	6.5748	0.9358	-0.1577	-1.4041	-0.5804	-0.885	0.7932	-0.6588	-1.9523	-0.0949	0.7393	0.1428	0.3133	1.2053	-0.0093	1.4429	-37.0464	57.1869	-49.9238
39	8.0831	-0.0818	-1.6504	9.9063	1.5933	0.5843	-0.4257	-0.1594	-1.8439	1.1582	-0.5337	1.5027	-0.6889	-0.9845	0.676	0.8023	1.2147	0.311	1.5573	0.0257	0.8588	-20.6615	45.8093	-50.4139
40	0.6476	0.6494	-1.732	1.6889	-2.2532	4.9711	0.1452	-0.275	-0.7254	1.0279	1.422	1.6598	-0.1484	-0.0385	-1.0898	0.7835	0.1096	0.3309	2.6602	0.2558	1.9794	-4.5611	37.5315	-46.2436
41	4.8714	-0.5366	-0.5993	2.0152	0.1083	4.4634	-0.0006	0.8522	-0.0758	0.51	-0.713	0.2596	-0.7734	0.5625	0.0283	0.8489	0.795	0.5154	0.6489	0.1053	1.2992	-7.8973	44.1518	-53.1621
42	8.7943	4.2885	2.0549	9.1249	4.1236	5.6467	1.3097	-1.1327	-0.5781	0.3202	-0.8892	-2.4826	0.8575	1.118	-0.3661	0.8033	-0.171	0.1133	1.7475	0.4842	1.0869	-11.3438	40.5639	-49.7081
43	8.5953	-1.0983	0.4019	4.989	0.1632	5.5297	-0.1892	-1.0253	2.221	0.4455	1.0739	0.7063	-0.4315	1.4614	-1.0173	0.8115	0.3124	0.0451	1.9226	0.3004	2.0898	-59.6305	15.5127	-5.5611
44	7.722	-3.7506	4.0904	2.0813	1.4535	7.0847	-0.4978	1.2103	1.357	-0.8462	-0.209	0.1488	-1.1206	0.5868	0.532	0.088	0.7733	0.1952	0.8229	0.3429	1.2624	-62.8291	11.9984	-13.1268
45	5.8455	-2.1163	0.4215	9.191	-0.2448	3.727	0.5075	0.284	0.947	0.0456	-0.3315	0.0236	-0.3444	0.7383	-0.0322	0.7281	0.2918	0.0501	1.0836	0.0989	0.8935	-72.2137	10.2903	-14.6622
46	8.5718	-2.6722	-2.1869	9.5607	-0.7145	2.0488	-1.5836	1.0288	0.803	-0.5239	-1.5137	-0.0752	0.4321	0.0809	1.0257	0.2855	-0.5091	0.2789	1.3776	1.6319	-0.2308	-65.1468	5.7332	-14.6994
47	0.2985	-0.8759	1.3462	2.6805	-4.2001	6.4528	0.1512	0.4759	-0.4966	1.03	-0.1901	0.6398	0.2426	-0.6316	0.0198	0.6214	-1.0198	-0.1249	-0.4962	0.7437	1.4547	-65.8448	-5.1953	-8.6229
48	3.5571	-3.0393	-0.932	7.0704	-3.6341	4.7026	-0.37	1.2696	-1.3317	1.5317	-0.3467	0.1515	-0.0076	1.4224	0.8463	0.9191	0.0613	0.1307	1.4916	0.6957	1.3305	-44.0144	-20.3173	-0.5923
49	8.7208	-4.4196	-2.9979	1.984	2.0998	2.1284	-1.1546	-1.4995	-1.2633	0.9091	-0.3335	-1.085	0.341	1.2404	1.5534	1.4792	-0.015	0.2585	1.443	0.3117	1.0533	-34.9185	-18.403	-0.3335
50	6.6563	4.7632	0.4044	5.8631	3.4125	3.795	-0.98	-0.1947	-2.1004	0.6171	0.2578	0.0916	2.7391	-0.7033	0.7103	2.2672	-0.5608	0.3348	2.1116	0.6925	1.5465	-46.1044	-24.5617	-2.6293
51	3.5485	1.7769	3.0597	4.6607	-1.2123	4.9862	-0.4666	-0.3161	0.0336	0.0985	0.6494	1.4452	1.0262	-1.0309	-0.1161	1.1568	-0.5078	0.4665	2.3703	0.0911	1.1588	-71.7916	-15.2673	5.2056
52	7.1584	0.6799	1.2504	0.0527	0.1084	0.222	0.2966	-0.5446	0.015	0.1768	0.6297	-0.7633	0.4198	-0.3381	-0.2333	2.1022	0.9181	0.9244	2.7131	1.53	0.152	-70.6316	-18.0033	19.4026
53	2.7971	1.6182	-2.3342	1.1585	-0.3142	5.3088	-0.8456	-0.6906	-0.2858	1.4693	-0.1801	0.0522	0.9793	-0.4385	0.4771	1.5367	0.8059	0.2738	1.4109	-0.6493	0.5327	-64.7716	-7.3222	15.5131
54	0.5328	-1.006	0.0753	3.0267	-2.4718	6.7227	0.6635	-0.6452	0.8825	-0.5326	-0.7173	0.34	0.1107	1.7811	0.1137	1.0218	-0.2314	0.0686	2.9062	-0.3338	1.0181	-51.886	-2.0531	-0.1305
55	1.9709	0.2216	2.9812	4.3328	0.0637	9.4438	0.2783	1.6287	-0.0567	-0.3734	0.0233	-0.6881	0.7759	0.8547	-0.1628	1.1418	-0.1259	0.1645	2.1569	0.084	0.8314	-39.7724	-9.0408	-21.1193

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 8 through 81 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 82 through 106 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 107 through 123 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 124 through 150 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 151 through 162 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 163 through 178 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 179 through 203 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 204 through 222 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 8 through 66 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 67 through 137 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 138 through 203 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 204 through 222 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 8 through 28 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 29 through 66 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 67 through 81 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 82 through 106 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 107 through 123 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 124 through 137 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 138 through 171 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 172 through 222 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 8 through 94 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 95 through 137 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 138 through 191 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 192 through 222 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 8 through 50 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 51 through 66 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 67 through 81 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 82 through 137 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 138 through 150 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 151 through 203 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 204 through 222 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 8 through 28 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 29 through 50 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 51 through 66 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 67 through 81 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 82 through 94 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 95 through 106 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 107 through 137 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 138 through 157 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 158 through 171 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 172 through 191 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 192 through 222 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 8 through 66 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 67 through 81 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 82 through 94 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 95 through 106 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 107 through 137 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 138 through 171 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 172 through 203 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 204 through 222 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 8 through 59 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 60 through 72 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 73 through 106 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 107 through 157 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 158 through 222 )

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