PDB-6s5n: Non-square conformations of KtrA E125Q mutant rings with bound ATP

ID or keywords:

Entry

Database: PDB / ID: 6s5n

Title

Non-square conformations of KtrA E125Q mutant rings 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 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 4.09 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 2, 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 / pdbx_unobs_or_zero_occ_residues / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6s5n.cif.gz	662.2 KB	Display	PDBx/mmCIF format
PDB format	pdb6s5n.ent.gz	558.8 KB	Display	PDB format
PDBx/mmJSON format	6s5n.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6s5n_validation.pdf.gz	2 MB	Display	wwPDB validaton report
Full document	6s5n_full_validation.pdf.gz	2 MB	Display
Data in XML	6s5n_validation.xml.gz	34.5 KB	Display
Data in CIF	6s5n_validation.cif.gz	46.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s5/6s5n ftp://data.pdbj.org/pub/pdb/validation_reports/s5/6s5n	HTTPS FTP

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Related structure data

Related structure data	6s2jC 6s5bC 6s5cC 6s5dC 6s5eC 6s5gC 6s5oC 6s7rC 4j90S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6s7r-2 6s5o-1 4ofo-d 3ita-d 3thw-d 4n7r-d 1fe8-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	#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

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

G: Ktr system potassium uptake protein A

H: 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)

2

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

hetero molecules

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

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)	109.111, 156.535, 286.348
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain G
2	1	chain H
3	1	chain A
4	1	chain B
5	1	chain C
6	1	chain D
7	1	chain E
8	1	chain F

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: ASN / Beg label comp-ID: ASN

Dom-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	ASN	ASN	chain G	G	G	6 - 140	6 - 140
2	ASN	ASN	chain H	H	H	6 - 140	6 - 140
3	MET	MET	chain A	A	A	6 - 222	6 - 222
4	MET	MET	chain B	B	B	6 - 222	6 - 222
5	MET	MET	chain C	C	C	6 - 222	6 - 222
6	MET	MET	chain D	D	D	6 - 222	6 - 222
7	MET	MET	chain E	E	E	6 - 222	6 - 222
8	MET	MET	chain F	F	F	6 - 222	6 - 222

#1: Protein	Ktr system potassium uptake protein A / K(+)-uptake protein KtrA Mass: 24915.775 Da / Num. of mol.: 8 / Mutation: E125Q Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus subtilis (strain 168) (bacteria) Strain: 168 / Gene: ktrA, yuaA, BSU31090 / Production host: Escherichia coli (E. coli) / References: UniProt: O32080
#2: Chemical	ChemComp-ATP / ADENOSINE-5'-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: 3.07 Å³/Da / Density % sol: 59.9 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion / Details: 100mM MES pH 6.5, 6% 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: 4.09→48.24 Å / Num. obs: 19704 / % possible obs: 99.5 % / Redundancy: 6.7 % / CC_1/2: 0.999 / R_merge(I) obs: 0.127 / R_pim(I) all: 0.053 / R_rim(I) all: 0.137 / Net I/σ(I): 9.5
Reflection shell	Resolution: 4.09→4.48 Å / Redundancy: 6.8 % / R_merge(I) obs: 1.135 / Mean I/σ(I) obs: 1.7 / Num. unique obs: 4578 / CC_1/2: 0.835 / R_pim(I) all: 0.467 / % possible all: 98.3

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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: 4.09→48.24 Å / SU ML: 0.89 / Cross valid method: FREE R-VALUE / σ(F): 1.04 / Phase error: 41.22

	R_factor	Num. reflection	% reflection
R_free	0.3199	3789	10.22 %
R_work	0.2791	-	-
obs	0.2833	19704	99.31 %

Solvent computation

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

Displacement parameters

B_iso max: 335.88 Å² / B_iso min: 59.15 Å²

Refinement step

Cycle: final / Resolution: 4.09→48.24 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12346	0	248	0	12594
B_iso mean	-	-	178.97	-	-
Num. residues	-	-	-	-	1571

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	12800
X-RAY DIFFRACTION	f_angle_d	0.804	17350
X-RAY DIFFRACTION	f_chiral_restr	0.032	2000
X-RAY DIFFRACTION	f_plane_restr	0.003	2174
X-RAY DIFFRACTION	f_dihedral_angle_d	16.685	4768

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	G	7658	X-RAY DIFFRACTION	3.482	TORSIONAL
1	2	H	7658	X-RAY DIFFRACTION	3.482	TORSIONAL
1	3	A	7658	X-RAY DIFFRACTION	3.482	TORSIONAL
1	4	B	7658	X-RAY DIFFRACTION	3.482	TORSIONAL
1	5	C	7658	X-RAY DIFFRACTION	3.482	TORSIONAL
1	6	D	7658	X-RAY DIFFRACTION	3.482	TORSIONAL
1	7	E	7658	X-RAY DIFFRACTION	3.482	TORSIONAL
1	8	F	7658	X-RAY DIFFRACTION	3.482	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
4.09-4.1456	0.6194	113	0.4177	1150	89
4.1456-4.2001	0.4408	131	0.4086	1215	100
4.2001-4.2576	0.4267	143	0.355	1219	100
4.2576-4.3184	0.4167	146	0.358	1276	100
4.3184-4.3828	0.3347	135	0.3585	1225	100
4.3828-4.4513	0.3588	132	0.3557	1215	100
4.4513-4.5242	0.4119	138	0.3439	1292	99
4.5242-4.6021	0.3871	110	0.3377	1215	99
4.6021-4.6857	0.3593	142	0.3419	1210	99
4.6857-4.7758	0.3159	154	0.3233	1318	100
4.7758-4.8732	0.4022	130	0.3479	1189	100
4.8732-4.979	0.4229	129	0.3553	1269	100
4.979-5.0947	0.4058	174	0.3603	1166	100
5.0947-5.222	0.4551	146	0.3446	1249	100
5.222-5.363	0.4195	147	0.3289	1245	100
5.363-5.5206	0.4152	148	0.3167	1214	100
5.5206-5.6985	0.3909	188	0.3353	1206	100
5.6985-5.9019	0.4451	163	0.349	1215	100
5.9019-6.1377	0.3842	132	0.3306	1243	100
6.1377-6.4165	0.332	133	0.3232	1266	100
6.4165-6.7539	0.4338	144	0.3051	1240	100
6.7539-7.1758	0.3593	131	0.285	1238	100
7.1758-7.7277	0.3011	124	0.2693	1242	100
7.7277-8.5016	0.2713	134	0.2163	1255	100
8.5016-9.7231	0.1974	151	0.1833	1228	100
9.7231-12.217	0.1793	175	0.1879	1211	99
12.217-48.24	0.3378	96	0.2509	1273	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	6.608	-0.3942	1.6106	6.9014	2.4252	2.0118	0.5021	-0.0657	-0.6155	0.0431	0.537	-0.6713	0.5056	1.2664	-0.4219	1.5521	-0.532	-1.0774	1.6535	-0.0033	0.1609	19.6917	1.4328	-29.7795
2	3.8854	0.7594	-4.6824	2.0667	-0.8298	9.6138	-0.7441	-0.0644	-0.2018	1.1811	-1.065	-0.1619	0.6979	-0.3975	0.9526	1.7803	-0.8708	0.1704	0.8886	-1.2129	1.7201	22.0885	0.4578	-21.986
3	3.2737	-0.7972	-1.0534	5.476	2.2842	2.5456	-1.0402	-0.8984	-0.5905	0.8881	1.5839	-2.1743	-0.098	0.5066	-0.2685	2.0754	-0.0694	-0.7546	0.8392	0.1069	1.1713	21.0259	8.6544	-21.4148
4	1.8417	-1.8157	0.8227	5.0641	2.9316	4.6271	-0.288	0.3939	-0.2169	-0.5793	0.5949	-0.3644	0.2087	-0.1121	0.0492	2.5122	-0.0398	-0.0939	0.199	-0.2167	0.9551	11.6302	14.3149	-24.1098
5	2.2282	-1.6142	-0.1407	7.7417	0.4677	0.0415	0.5728	0.4118	-0.8961	1.0991	0.5508	0.035	-0.1891	-0.7565	-0.8353	2.3904	0.0331	-0.2528	2.24	-0.2419	0.4476	3.4046	13.7815	-28.5274
6	1.6125	-2.3681	-1.9389	4.8718	0.0548	7.8572	0.8709	-0.2924	-0.311	0.1767	-0.3406	0.6611	0.7345	-0.9726	-0.1853	2.8399	-0.912	-0.7191	2.9624	2.5691	-0.4783	-1.4225	-4.1573	-36.502
7	7.4627	0.9294	-1.059	1.9876	6.0607	2.029	0.3976	0.5519	1.4089	0.4729	-0.3082	0.8563	-1.2264	-0.5788	-0.221	2.5713	-0.1656	-0.4559	1.0133	0.1932	1.2474	-0.4206	-5.0609	-49.3506
8	6.7302	1.6157	-1.2845	9.6425	-1.7078	5.697	0.3434	-0.0435	-0.6595	-0.1846	-2.5588	-1.3001	0.3499	-0.491	1.1478	2.2898	-0.6405	-0.4804	1.4093	-0.0026	0.8618	3.0469	-14.9746	-60.1585
9	1.8482	-1.3973	2.9963	1.4523	-1.7127	5.5869	0.0379	0.2021	-0.2549	-0.7253	-0.4041	-0.0168	0.6774	-0.9113	0.0781	2.8992	-0.6861	-0.5306	2.2824	0.9396	1.6206	7.2117	-18.3524	-60.543
10	2.021	4.8046	-2.3986	9.9315	-1.6544	4.878	0.5151	-0.3929	0.8869	0.023	0.1726	0.3001	0.4727	-0.0698	-0.3898	2.1765	-1.2233	-0.2249	1.3935	0.3992	1.3904	-4.5752	-8.5112	-55.7409
11	2.8386	-1.7991	0.9616	2.5557	-0.9489	2.4917	0.3598	-0.933	0.6079	0.4146	0.3645	2.0875	0.7863	-1.9992	-0.5966	1.4902	-0.9782	0.1973	1.7691	0.0635	1.6447	-10.5526	-11.3737	-27.6339
12	1.9813	2.0412	-1.604	2.1976	-1.7064	3.48	0.6622	0.008	-0.0071	-0.2113	0.113	-0.2227	1.5218	0.651	-0.5857	1.5208	-0.4659	-0.0941	1.2556	0.5925	0.9151	12.5731	1.6134	-48.5219
13	1.9786	-2.8041	3.2564	6.1614	-5.637	5.248	-1.4143	-0.8308	-0.8866	0.6529	-0.6247	-1.2473	0.277	-0.522	1.3341	0.8492	0.0562	-0.2641	2.3785	-0.3277	1.6376	-48.9116	23.4756	-47.9324
14	1.245	-2.5719	-1.0234	7.0587	1.4825	0.9164	0.0602	-1.913	1.1266	1.2146	-0.0194	0.2043	0.157	-0.3945	-0.0866	1.8518	-0.2794	-0.1601	1.8687	-0.4641	1.7023	-53.9328	17.0979	-49.3108
15	0.3847	0.8624	-0.0396	3.1948	2.7684	7.3675	-1.3732	0.8438	-0.1147	-0.8348	-0.8374	0.4253	0.2231	-1.7072	1.3407	1.6715	-0.7343	0.1026	2.631	0.0912	1.8729	-59.7141	18.8558	-53.5217
16	7.5156	0.7118	0.0274	5.3996	2.2012	9.9064	-0.5354	0.4206	0.3818	-0.0533	0.3401	2.2561	0.6137	-0.6226	0.1196	0.8958	1.1303	-1.016	1.2769	-0.4019	1.8401	-55.1886	27.0893	-55.9562
17	0.3587	-1.6222	0.2997	1.985	3.0628	2.6208	0.1111	-0.6646	0.7172	0.8258	0.6672	-0.2401	-0.0327	0.0489	-0.2214	1.7732	1.4683	-2.68	2.3181	-1.9377	0.2779	-55.692	26.1333	-65.7775
18	6.2939	-3.4929	3.3045	1.9904	1.1725	3.8366	0.4616	0.8108	-0.4906	-1.2152	-1.1325	0.199	-0.5437	-0.8791	0.238	2.0813	2.0733	-0.3102	1.1459	0.4948	1.5102	-50.635	29.8181	-60.1674
19	7.3971	0.8168	-4.3388	3.3564	1.973	4.394	0.5607	-0.0427	-0.7025	0.1792	-0.7369	1.2432	-0.0676	0.5958	0.1269	1.6488	-0.1937	0.1697	2.5271	-0.0121	1.5633	-45.1061	30.838	-66.6535
20	1.2799	2.127	0.078	1.973	0.7619	2.8336	0.1621	0.8547	0.636	1.6115	0.4777	-0.0613	0.2747	-0.145	-0.227	1.668	0.2622	0.1314	1.2942	-0.024	1.0105	-24.7917	29.8963	-53.1605
21	1.4934	-2.1456	-1.8024	3.1002	2.6551	2.226	-0.2843	-0.0049	-0.2654	-0.0004	-0.301	-0.3801	-0.1424	0.3775	0.1437	1.6972	0.226	-1.3088	1.4199	-3.0931	0.8116	-7.1725	33.3238	-39.8598
22	9.0434	-2.9165	-2.5928	3.523	1.5085	5.7716	-1.1577	-0.2813	1.2656	1.8293	-0.4432	-1.0748	-0.1151	-0.6285	1.0818	1.297	-0.3293	-0.2493	1.8188	-0.303	1.115	-16.8793	36.2325	-38.7894
23	2.8457	2.6794	0.2063	5.8252	-2.226	1.8102	-0.4094	-0.5833	0.6715	1.0478	-0.0634	-2.3442	-0.1219	1.2064	0.2727	1.7782	0.1421	-0.6667	1.9017	-0.1407	1.3469	-12.9649	32.9619	-34.2742
24	6.9832	3.5908	-6.9017	2.0295	-3.1313	2.0106	0.6806	0.1105	0.2056	-0.2097	1.1944	-0.2075	-0.8469	1.0068	-0.9889	0.9909	-0.2451	0.0409	2.6621	-0.3161	0.9193	-14.7771	36.3848	-49.9288
25	2.2008	0.3565	-0.0227	5.1741	-0.7049	4.85	0.6788	0.4	-0.2771	-0.5686	-0.0776	0.4094	0.2937	0.1716	-0.4012	0.8969	0.0762	0.2501	0.4081	-0.0014	1.1081	-24.7198	11.4107	-61.2182
26	2.1035	-1.1107	-0.6064	3.4117	-1.1495	2.598	1.084	0.2532	0.5745	1.8897	-0.6656	2.5523	-2.0317	-0.4354	-0.0173	1.9762	0.2556	0.658	1.1117	-0.018	1.6313	-35.9635	42.2115	-42.0703
27	2.8416	-0.2978	0.2918	0.8777	0.4399	0.7656	0.6023	-0.9784	0.3595	0.4022	0.078	2.1053	0.5667	-0.6468	-0.3816	0.4299	-0.1793	0.3556	1.8905	-0.7022	2.0692	-50.0136	-13.9559	-41.7382
28	4.4402	-4.0932	2.4516	8.4154	-4.0103	2.0469	-0.0415	-0.9901	0.4327	-0.1472	-0.0377	0.5244	-0.44	-0.6548	-0.0922	1.2503	-0.2329	0.387	1.0779	-0.3103	1.622	-42.2816	-9.6337	-39.642
29	3.997	1.4429	0.3081	7.0396	0.4941	3.2067	-0.304	-0.7179	-1.1263	-0.3765	-0.6882	-0.7904	-0.2816	-0.1886	0.5526	1.5616	-0.5626	-0.2839	0.8628	0.1801	1.1529	-34.5228	-7.0239	-46.0617
30	1.0177	-1.841	1.304	2.7941	-2.0908	1.522	0.1824	0.2861	-0.1216	0.8315	-0.0328	-0.6859	-0.566	-1.0729	0.0612	1.1136	-0.6599	-0.0088	1.0696	0.0676	1.2624	-28.9323	-32.2396	-55.5855
31	0.7169	-0.8	-1.8717	1.1191	2.2146	5.023	0.6424	-0.4449	-0.6895	0.5666	-0.8677	-0.4925	-0.1206	0.4682	0.3715	0.7861	0.0388	-0.3357	1.1273	0.4099	1.3091	-28.2275	-50.9999	-52.5679
32	6.129	0.1724	-0.0199	1.6955	0.1385	2.8332	-0.3403	0.2578	-1.7582	-0.3913	0.0677	-1.4418	-0.0943	1.5204	0.2246	0.7973	-0.0419	0.3657	1.4293	0.1681	0.8999	-26.0007	-46.9064	-54.2994
33	5.0235	3.9269	2.9904	4.317	-0.3162	7.4866	0.0466	0.262	0.7279	0.4718	-0.8249	0.1383	-0.619	1.6434	0.3871	2.1597	0.2808	0.2817	0.6437	0.9843	0.8863	-29.8024	-23.8769	-67.4463
34	3.9919	0.466	-0.7292	8.2253	-2.2757	6.1092	-0.5148	0.0519	0.4943	-0.0356	-0.3401	-0.1308	-0.734	0.2095	0.6732	2.1708	-0.2408	-0.2263	0.8897	0.195	1.1683	-30.3374	-17.5156	-72.6809
35	3.5943	1.3053	0.5123	3.6157	-0.706	3.7972	-0.7075	1.2656	1.343	-1.1563	0.41	0.7123	-0.4678	0.8067	0.1515	1.0102	0.0569	-0.3713	1.5019	0.2949	1.0041	-35.7502	-22.2872	-76.7277
36	2.7956	1.2794	-0.7098	3.096	-0.9554	4.0872	0.0863	-1.1576	-0.4303	-0.3696	-0.8691	0.1515	-0.7893	-1.0163	0.4654	0.2643	-0.0771	-0.2085	1.151	0.2612	1.2407	-46.7252	-28.1598	-68.8741
37	8.04	-3.5268	1.2894	2.0082	-3.6568	6.6678	0.337	-0.7481	0.1651	1.8313	-0.8117	-1.3962	-0.3374	-1.4469	0.4241	1.2968	-0.3092	-0.2073	1.4517	-0.1891	0.9999	-36.9035	-29.3868	-43.2198
38	2.9873	-2.2183	-1.2094	2.227	3.1588	9.8529	-0.3112	-0.3245	-0.0395	2.0577	-0.8819	-0.676	0.9036	0.2376	1.351	1.9661	-0.5437	-0.2642	1.1378	0.3375	1.0996	-23.736	-36.7	-31.1965
39	-0.0051	-0.0134	0.0097	-0.0028	0.0027	0.0035	0.5003	-1.6742	-0.2679	1.0053	0.1628	-1.1381	0.4825	1.0332	-0.6348	2.0038	0.1316	-1.1015	1.896	-0.0097	1.9277	-18.5659	-35.5467	-31.5083
40	5.5767	-1.303	-4.098	1.7976	-0.7567	4.8278	0.6229	-1.281	-0.1613	0.5286	-0.4927	0.3309	-1.0216	0.2354	-0.3013	2.4208	-0.3965	-0.6214	2.8389	-0.5627	1.4378	-34.5567	-36.0339	-32.7735
41	0.411	-0.5259	0.4512	1.1459	1.0428	5.6454	-0.307	1.1743	0.4751	-0.4335	-0.2771	-0.215	-0.6068	-0.4277	0.2336	1.349	-0.5191	-1.1321	1.5337	-0.5895	2.2989	-38.8946	-41.637	2.9614
42	4.2519	3.8701	-0.2655	2.0098	4.634	6.7405	-0.2674	0.7057	0.1446	-0.5999	-0.905	0.611	0.1526	-0.4405	0.6404	0.91	-0.831	-0.1269	3.0219	-0.5329	1.5804	-32.5223	-47.2709	2.4168
43	3.0103	1.8784	-0.1051	3.771	0.7728	5.0949	-0.4136	-0.2858	-0.1336	0.5882	0.4688	-1.641	-0.6669	0.4146	-0.108	1.2714	0.2277	-0.3939	1.2601	-0.1935	1.0529	-40.9719	-49.212	15.1746
44	7.5129	-2.5307	-8.0435	2.0125	-7.9459	2.036	-0.5866	0.6553	-0.1465	-0.6062	-0.2299	1.5136	0.3945	-1.3053	0.2194	2.9686	0.7636	-2.1859	0.0898	1.3522	0.2199	-55.0699	-49.7048	16.1446
45	2.6723	1.799	-0.3202	3.3759	0.1418	0.0965	1.3014	-0.3293	-0.2658	0.3952	0.1309	0.3295	0.2489	-0.8434	-1.0052	3.104	1.1489	0.4066	1.7854	0.4973	1.2978	-59.0486	-41.5727	-2.7413
46	6.6765	-3.9617	1.1226	4.7227	-2.4264	1.9728	-0.2854	-1.5882	0.4564	0.4314	0.3926	1.3649	-0.4244	-0.2211	-0.2119	0.7616	-0.1192	-0.5158	2.6823	0.0555	1.9794	-67.6803	-47.334	-5.9751
47	4.8722	0.7685	-0.1865	1.7008	-2.7988	4.983	-0.5137	0.2589	-0.1247	-0.6876	0.0891	0.5952	0.3503	-0.4348	0.301	1.7772	-1.1989	-0.0638	2.4178	0.1148	1.707	-70.871	-57.276	-7.5442
48	1.5862	0.6261	-1.2994	3.7419	0.6581	1.548	-0.2012	0.0371	0.1497	0.1219	-0.655	0.5306	-0.8227	-1.629	0.4754	1.2698	-0.7813	-1.7765	3.1538	-0.558	-0.4256	-62.5599	-55.6972	-16.6172
49	2.7839	-1.5994	-2.0469	2.6237	-0.4186	3.0372	1.2281	-0.4932	0.5445	-0.7114	0.2653	-0.0188	-0.5521	-0.345	-0.7156	3.3843	0.3145	-0.475	1.714	0.0048	0.0929	-54.2005	-50.9364	-16.7304
50	4.3913	-1.8561	-5.2729	8.3706	4.1168	6.7261	2.1483	0.2114	-1.1037	0.5968	2.1668	0.4081	-0.4503	0.3373	-2.4171	2.7813	-0.0482	-1.0041	0.9923	-0.1761	1.6705	-46.9785	-37.8538	1.3123

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 27 )	A	6 - 27
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 28 through 44 )	A	28 - 44
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 45 through 81 )	A	45 - 81
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 82 through 106 )	A	82 - 106
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 107 through 123 )	A	107 - 123
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 124 through 137 )	A	124 - 137
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 138 through 157 )	A	138 - 157
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 158 through 191 )	A	158 - 191
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 192 through 203 )	A	192 - 203
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 204 through 222 )	A	204 - 222
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 6 through 106 )	B	6 - 106
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 107 through 222 )	B	107 - 222
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 6 through 27 )	C	6 - 27
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 28 through 44 )	C	28 - 44
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 45 through 66 )	C	45 - 66
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 67 through 81 )	C	67 - 81
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 82 through 94 )	C	82 - 94
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 95 through 106 )	C	95 - 106
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 107 through 123 )	C	107 - 123
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 124 through 157 )	C	124 - 157
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 158 through 171 )	C	158 - 171
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 172 through 191 )	C	172 - 191
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 192 through 203 )	C	192 - 203
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 204 through 222 )	C	204 - 222
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 6 through 123 )	D	6 - 123
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 124 through 222 )	D	124 - 222
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 6 through 66 )	E	6 - 66
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 67 through 81 )	E	67 - 81
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 82 through 123 )	E	82 - 123
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 124 through 157 )	E	124 - 157
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 158 through 191 )	E	158 - 191
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 192 through 222 )	E	192 - 222
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 6 through 27 )	F	6 - 27
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 28 through 44 )	F	28 - 44
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 45 through 81 )	F	45 - 81
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 82 through 123 )	F	82 - 123
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 124 through 157 )	F	124 - 157
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 158 through 191 )	F	158 - 191
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 192 through 203 )	F	192 - 203
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 204 through 222 )	F	204 - 222
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 6 through 27 )	G	6 - 27
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 28 through 54 )	G	28 - 54
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 55 through 106 )	G	55 - 106
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 107 through 119 )	G	107 - 119
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 120 through 140 )	G	120 - 140
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 6 through 27 )	H	6 - 27
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 28 through 66 )	H	28 - 66
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 67 through 94 )	H	67 - 94
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 95 through 123 )	H	95 - 123
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 124 through 140 )	H	124 - 140

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