PDB-6s5o: Non-square conformations of KtrA E125Q mutant rings with bound ADP

ID or keywords:

Entry

Database: PDB / ID: 6s5o

Title

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

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.983 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 / 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	6s5o.cif.gz	650.8 KB	Display	PDBx/mmCIF format
PDB format	pdb6s5o.ent.gz	547.8 KB	Display	PDB format
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Validation report

Summary document	6s5o_validation.pdf.gz	1.9 MB	Display	wwPDB validaton report
Full document	6s5o_full_validation.pdf.gz	1.9 MB	Display
Data in XML	6s5o_validation.xml.gz	33.4 KB	Display
Data in CIF	6s5o_validation.cif.gz	46.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s5/6s5o ftp://data.pdbj.org/pub/pdb/validation_reports/s5/6s5o	HTTPS FTP

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Related structure data

Related structure data	6s2jC 6s5bC 6s5cC 6s5dC 6s5eC 6s5gC 6s5nC 6s7rC 4j90S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6s7r-2 6s5n-1 3tht-d 1fe8-d 3thz-d 3thx-d 3it9-d 7nob-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)	108.203, 155.217, 285.940
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: GLN / Beg label comp-ID: GLN

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	8 - 140	8 - 140
2	ASN	ASN	chain H	H	H	8 - 140	8 - 140
3	MET	MET	chain A	A	A	8 - 222	8 - 222
4	MET	MET	chain B	B	B	8 - 222	8 - 222
5	MET	MET	chain C	C	C	8 - 222	8 - 222
6	MET	MET	chain D	D	D	8 - 222	8 - 222
7	MET	MET	chain E	E	E	8 - 222	8 - 222
8	MET	MET	chain F	F	F	8 - 222	8 - 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-ADP / ADENOSINE-5'-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: 3.01 Å³/Da / Density % sol: 59.16 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion / Details: 100mM ADA pH 6.5, 4% 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: 3.98→48.07 Å / Num. obs: 20970 / % possible obs: 99.4 % / Redundancy: 13.1 % / CC_1/2: 0.999 / R_merge(I) obs: 0.112 / R_pim(I) all: 0.033 / R_rim(I) all: 0.117 / Net I/σ(I): 12
Reflection shell	Resolution: 3.98→4.36 Å / Redundancy: 13 % / R_merge(I) obs: 1.326 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 4853 / CC_1/2: 0.771 / R_pim(I) all: 0.379 / % possible all: 97.9

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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: 3.983→47.66 Å / SU ML: 0.71 / Cross valid method: FREE R-VALUE / σ(F): 1.42 / Phase error: 34.9

	R_factor	Num. reflection	% reflection
R_free	0.2862	3992	10.11 %
R_work	0.2496	-	-
obs	0.2535	20970	99.32 %

Solvent computation

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

Displacement parameters

B_iso max: 297.9 Å² / B_iso min: 43.28 Å²

Refinement step

Cycle: final / Resolution: 3.983→47.66 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12210	0	216	0	12426
B_iso mean	-	-	120.01	-	-
Num. residues	-	-	-	-	1556

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	12632
X-RAY DIFFRACTION	f_angle_d	0.791	17118
X-RAY DIFFRACTION	f_chiral_restr	0.031	1984
X-RAY DIFFRACTION	f_plane_restr	0.003	2150
X-RAY DIFFRACTION	f_dihedral_angle_d	15.274	4688

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	G	7545	X-RAY DIFFRACTION	3.909	TORSIONAL
1	2	H	7545	X-RAY DIFFRACTION	3.909	TORSIONAL
1	3	A	7545	X-RAY DIFFRACTION	3.909	TORSIONAL
1	4	B	7545	X-RAY DIFFRACTION	3.909	TORSIONAL
1	5	C	7545	X-RAY DIFFRACTION	3.909	TORSIONAL
1	6	D	7545	X-RAY DIFFRACTION	3.909	TORSIONAL
1	7	E	7545	X-RAY DIFFRACTION	3.909	TORSIONAL
1	8	F	7545	X-RAY DIFFRACTION	3.909	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 (%)
3.9833-4.0301	0.4756	103	0.4084	1024	83
4.0301-4.0793	0.4273	148	0.3799	1242	100
4.0793-4.1309	0.3739	141	0.3645	1235	100
4.1309-4.1852	0.3776	115	0.3556	1232	100
4.1852-4.2425	0.3985	123	0.35	1227	100
4.2425-4.3031	0.4267	126	0.328	1298	100
4.3031-4.3672	0.3604	157	0.316	1166	100
4.3672-4.4354	0.3403	129	0.3221	1246	100
4.4354-4.5081	0.3626	166	0.3148	1261	100
4.5081-4.5858	0.2772	146	0.2927	1166	100
4.5858-4.6691	0.3431	126	0.2939	1243	100
4.6691-4.7588	0.3604	146	0.2927	1251	100
4.7588-4.8559	0.3415	114	0.2866	1250	100
4.8559-4.9613	0.3287	162	0.2929	1224	100
4.9613-5.0766	0.3394	140	0.2847	1184	100
5.0766-5.2034	0.339	146	0.278	1253	100
5.2034-5.3439	0.3146	123	0.2963	1249	100
5.3439-5.501	0.3666	149	0.3011	1206	100
5.501-5.6783	0.4074	131	0.302	1246	100
5.6783-5.8809	0.3437	135	0.2945	1238	100
5.8809-6.1159	0.3555	153	0.2875	1218	100
6.1159-6.3936	0.3411	132	0.2786	1251	100
6.3936-6.7298	0.2978	137	0.2685	1242	100
6.7298-7.1501	0.324	139	0.253	1225	100
7.1501-7.7001	0.272	152	0.2195	1215	100
7.7001-8.4711	0.2284	127	0.2104	1244	100
8.4711-9.6879	0.2193	139	0.1581	1230	100
9.6879-12.172	0.1705	149	0.1716	1222	100

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	4.4813	0.5656	-0.2491	3.1307	-0.8751	1.2894	-0.4447	0.7071	0.9439	0.8461	0.4047	0.8178	-0.8549	-0.1194	-0.1181	2.0316	-0.2763	0.552	1.2363	0.1224	1.181	-20.9324	0.2244	-26.0024
2	2.7901	0.4193	-0.8398	2.9152	1.8545	1.5934	-0.0702	-0.4885	0.1414	0.4164	0.263	0.5106	0.3475	0.2382	-0.0968	1.9395	-0.8026	1.9256	0.5277	0.8195	0.9597	-22.9655	-11.4506	-16.9733
3	3.7119	-0.4774	-0.2172	3.9081	-1.7939	3.9338	-0.3224	0.1836	-0.5374	-0.4291	0.0062	0.7417	0.5582	-0.41	0.1601	1.1758	-0.8339	0.8389	0.143	-0.2146	0.9514	-15.2273	-13.3446	-23.4734
4	0.2775	-0.8189	-0.0151	2.4098	-0.332	3.54	-0.2676	-0.0241	-0.0423	0.3569	-0.5147	0.0164	0.0259	0.8851	0.5841	2.1367	-0.2561	0.138	1.3077	0.1343	0.4153	-6.9027	-13.3558	-28.0931
5	2.3909	3.8296	-2.2959	6.1336	-3.6957	2.2177	-0.0148	0.2449	-0.2621	-0.1392	0.3404	0.2885	0.5338	-0.4	-0.0585	2.6476	-0.27	0.4242	0.9389	-0.0609	0.8498	0.861	4.0532	-36.5792
6	4.114	-0.7092	-0.6906	2.8173	-2.9804	3.7536	0.6397	-0.2936	-0.0416	0.6907	-0.5381	-0.1473	0.5479	0.48	0.0137	2.6635	-0.6179	-0.1912	1.3181	0.3164	1.1945	-0.1607	5.369	-49.2205
7	1.3847	1.5602	0.2765	2.0283	0.03	0.3392	0.0352	0.4562	0.5658	-0.6319	-0.8966	0.5864	-0.3705	-0.2676	0.2121	2.6558	-0.4639	0.8931	1.2829	-0.0022	0.1564	-2.812	15.1028	-60.1888
8	0.3201	-0.6119	-0.5322	1.2287	1.0292	0.8505	-0.3611	0.5418	0.1856	-1.0123	0.3253	-0.5121	-1.336	1.6497	-0.051	2.8774	-0.8592	0.4222	2.3834	-0.7509	1.646	-6.9338	18.4676	-60.7787
9	9.8733	-0.0475	2.2642	6.6039	0.1089	4.2905	0.5458	0.2785	-1.3077	-0.0863	0.0245	0.3959	-0.3946	0.4695	-0.3027	1.4896	-0.4204	0.078	1.3337	-0.5577	1.0971	4.7213	8.7889	-55.4363
10	4.6453	-0.6448	0.2429	6.4291	0.6232	8.0941	0.1016	0.4355	-0.3351	0.2279	0.0108	-0.0708	0.6458	0.1158	-0.0591	1.3093	-0.3561	0.0022	1.2282	0.0674	1.1421	8.7072	4.5126	-33.2093
11	0.3282	-0.6372	0.8912	1.2991	-1.8567	2.6319	0.0555	-0.1734	-0.47	0.9149	0.0251	-0.9336	0.6775	0.7969	-0.1004	1.5932	-0.0339	-0.5495	1.7621	0.0563	1.9231	15.1831	3.2089	-27.5911
12	2.2844	-1.3711	-1.3593	0.8341	0.8259	1.9574	0.2488	-0.7048	0.1879	0.1086	0.3301	-1.2236	0.0262	0.5683	-0.4464	0.8706	-0.7279	-0.0756	2.467	-0.0411	2.0162	16.6214	14.9222	-21.5105
13	1.3296	-1.8928	1.0386	3.088	-0.116	7.1654	0.2982	0.3669	0.7175	-0.1556	-0.2974	-1.4341	-0.6891	1.8171	-0.0087	0.3466	-1.4592	0.2948	1.6311	0.2525	0.8236	9.5661	14.9822	-29.1059
14	1.8695	-0.0207	0.3728	2.1101	0.3349	3.0274	-0.9792	-0.0763	0.2685	-0.5112	-0.3057	-0.4068	-0.6828	0.6249	0.7761	2.483	-0.5092	-0.0939	0.953	-0.0893	0.0014	3.875	18.2713	-25.3245
15	-0.0771	0.4406	0.0251	1.7945	0.0966	-0.002	0.5997	-0.4766	-0.123	0.2553	0.3544	-0.293	-1.0621	-0.2658	-0.1697	2.1695	-0.7127	0.4617	1.9367	-0.4059	-0.7097	-7.8798	10.832	-30.1098
16	4.6427	0.1029	1.7411	8.1358	-2.184	7.47	0.2713	-1.2253	0.422	0.6822	0.0925	0.5052	-0.9105	-0.8179	-0.3404	1.1591	-0.4392	0.4285	1.1499	-0.2414	1.1748	-13.8938	0.5586	-48.08
17	3.0686	2.2313	-4.5688	1.7434	-2.4074	2.0014	0.0493	0.306	-0.0933	-0.1576	0.4343	0.2552	-0.3687	-0.283	-0.1629	0.4813	-0.1899	1.7876	0.5698	-1.4498	-0.6387	-16.0134	-14.1321	-59.2417
18	4.4738	1.6382	-1.7666	4.4827	0.731	2.3314	-0.1023	0.9013	-0.1533	-0.6928	0.2121	-0.2852	0.1494	-0.8363	-0.057	0.749	-0.2452	-0.0831	1.306	-0.2304	0.7102	-10.0425	-6.0253	-58.8859
19	2.6957	-1.1368	3.0862	1.1202	0.7738	2.0089	0.3522	-0.2225	0.0923	-0.7852	0.0814	-0.3209	0.2232	0.5129	-0.1304	0.8619	-0.6023	-0.0818	0.941	-1.6298	0.6436	-8.285	-12.5166	-60.3031
20	3.6821	0.8863	-1.3444	0.2839	-0.5658	1.2919	0.4831	-0.1682	0.6602	0.5025	0.133	0.8284	-0.6222	-0.584	-0.3071	0.9426	-0.1305	0.4223	1.1767	-0.7626	1.7542	-19.4074	-3.2621	-53.1943
21	2.9055	0.1116	-0.6097	2.4905	0.1653	2.0879	-0.0181	-0.4243	-1.0471	-1.6218	-0.8072	0.2567	0.8157	-0.9263	0.662	0.2899	0.2345	0.7139	0.9974	-0.4034	0.8382	37.8318	23.4514	-68.8989
22	1.2072	-0.322	0.617	3.2826	-2.8064	3.3949	0.5318	-0.3655	0.3524	1.4167	-1.0958	-0.2546	0.1095	0.3414	0.6095	1.2568	-0.2645	0.1508	1.3811	-0.1234	0.6903	27.5843	35.4894	-33.6919
23	4.0483	0.3213	-0.5751	2.8862	0.3179	3.7762	0.8259	-1.6772	-0.0952	1.0868	-1.261	-1.7589	-1.1173	0.8236	0.1288	1.1184	-0.2449	-0.078	1.0002	0.0419	1.4683	49.7075	14.0363	-41.9982
24	1.7069	-0.5012	-0.0388	4.7141	-2.2005	1.8913	-0.3703	-0.5162	0.4586	1.1796	-0.0083	0.311	-0.2541	-0.6089	0.3268	0.7302	-0.0959	-0.0578	0.5092	-0.4084	0.8698	35.4464	11.0133	-46.8848
25	2.7437	-0.4559	-0.43	3.9655	-1.551	3.0825	1.0473	-0.3269	0.7752	0.0658	-0.9035	0.8337	0.4243	-0.6334	-0.1356	0.8537	-0.1782	0.0286	0.8772	-0.2074	1.0829	26.9684	45.4757	-53.1554
26	3.8348	-0.0374	-1.0375	4.0125	1.3632	5.4833	0.2615	0.5377	0.1968	-0.2416	0.0894	-0.0603	-0.3871	-0.5036	-0.295	0.6284	-0.0669	-0.0823	0.3586	0.0571	0.7474	24.5394	-11.2451	-61.2651
27	2	-6.1678	2.0315	3.8496	-0.5476	0.7831	0.1102	-0.6664	-2.0136	0.3423	-0.0768	-0.0823	0.8003	0.6818	-0.2442	0.2502	0.1486	-0.4001	1.2769	0.2371	1.9721	39.7606	-25.7436	-49.849
28	2.5742	1.3133	-0.2566	5.9939	0.7295	4.2133	-0.544	-0.527	0.4759	0.7431	-0.2626	-1.7406	0.3825	0.537	0.3529	1.138	0.3775	0.0468	1.0997	-0.4282	1.7741	34.5106	-34.7679	-42.1582
29	6.5994	-3.534	-7.0037	1.8833	3.7407	7.4016	-0.5271	0.3519	-0.6863	0.3933	-0.0513	-0.0336	0.8622	-0.4234	0.4719	2.1993	0.3835	-0.4971	0.6662	-0.4781	3.4606	39.1721	-52.7158	-39.4199
30	2.0412	-1.228	2.191	6.6843	-2.2342	1.0444	0.2267	-0.8472	-1.2912	1.1071	-0.3223	0.3071	0.7666	0.0017	-0.0044	1.4681	0.2174	-0.3776	1.2526	0.175	1.265	30.8386	-47.4755	-42.1165
31	1.6797	0.0921	-0.6207	4.2344	-0.2988	0.7236	-0.1048	-1.1305	0.117	1.1397	-0.1477	-0.6834	0.8071	0.4238	0.1755	1.776	0.2834	-0.6346	1.2438	-0.6624	2.0918	35.7773	-45.175	-39.5001
32	2.0057	-7.4768	0.8321	8.745	2.9336	2.706	-0.2129	-1.1707	-0.2446	1.386	0.2831	-0.1876	-0.3756	-0.4469	-0.1379	1.5194	-0.3289	0.9171	1.9827	-0.1255	1.7381	47.2065	-22.8422	-47.9014
33	2.7344	-5.2597	1.2855	1.998	-1.6174	1.3697	0.1464	-2.0683	-0.1351	1.2332	0.1394	-0.7442	-0.3573	0.6533	-0.1432	1.9537	-0.4062	-0.4212	1.9674	0.2131	1.612	53.4686	-17.0685	-46.4316
34	1.0371	-1.1642	-3.6547	1.3894	4.2474	2.0067	-0.186	-0.6513	-0.5092	0.06	-0.0326	-1.2018	0.971	2.1816	0.2173	2.0529	-0.5532	0.6067	3.2374	-0.1255	1.2915	62.7715	-20.1613	-55.4466
35	6.7363	1.0009	-2.0676	1.4099	1.6966	3.7895	-0.2984	0.1213	-0.1049	0.4225	-0.4016	-1.3605	-0.4673	-0.0971	0.3252	1.182	0.8198	1.1305	0.0006	0.3524	1.9118	55.4035	-26.6765	-55.0585
36	2.1088	0.9543	-1.6946	4.1273	-1.3033	4.4016	-0.129	0.511	-0.0255	-1.1373	-1.083	-0.2698	-0.1905	0.4496	0.445	2.0315	2.1978	0.8827	0.7277	0.3296	1.3014	53.5266	-27.037	-62.5283
37	7.9025	-4.9823	-0.5614	3.6463	1.2948	1.9932	0.3101	0.6845	-0.9211	-0.7292	0.3665	-2.1604	0.8755	1.2842	-0.1723	1.2199	0.6096	0.1189	0.4211	-0.4544	1.8114	38.8135	-26.9546	-63.2222
38	5.3354	1.0082	-3.5828	8.7444	3.0703	7.69	0.4387	0.9736	0.2022	-0.6475	-0.3548	-0.0384	-0.1068	-0.4073	0.002	1.7102	0.5138	0.4018	0.7605	0.1775	0.9913	22.6812	-33.3761	-50.214
39	3.802	-3.22	2.1694	2.7267	-1.8611	1.2493	-0.3993	-0.3395	-0.0252	0.4296	-0.3299	0.0473	0.2984	0.2721	0.3435	0.9977	-0.0971	1.9825	1.633	1.4713	0.9073	6.7697	-33.5135	-40.2913
40	3.478	1.2436	0.3096	5.3437	1.9157	4.9247	0.2546	0.6401	0.2385	1.3739	-0.0782	1.2589	0.8618	-0.255	-0.0383	1.0445	0.1598	0.2279	1.5824	0.2805	0.8304	14.7664	-35.7038	-42.2514
41	0.4163	0.3962	-0.8392	0.3732	-0.7863	1.698	0.2544	0.676	0.3059	-0.0954	0.1474	-0.7885	-0.7171	-0.0508	-0.5174	1.2231	0.7317	0.0753	1.5593	-0.2306	1.8551	64.342	49.992	-7.2746
42	5.1101	-6.2727	4.8766	7.704	-5.9886	4.6505	-0.2518	-0.8096	-0.4317	0.4615	0.2263	-0.64	0.5057	0.6412	-0.0322	0.566	1.0275	0.003	2.247	0.0614	1.4408	67.5924	43.6816	-2.6621
43	1.2689	0.3277	0.2411	2.0018	0.5763	0.0893	-0.0491	-0.2811	-0.0003	0.5792	0.0672	-1.0934	0.5131	1.0326	-0.1665	1.8016	0.3607	0.4931	1.6591	0.1018	0.3191	70.3024	51.8494	-7.3181
44	5.874	1.1738	-1.0522	0.7691	-1.7325	4.5143	-0.0132	-0.6105	-0.4313	1.1708	-0.1556	-0.2625	0.5507	0.0912	0.1988	1.1531	-0.5489	-0.244	1.3788	-0.2298	1.6289	71.5976	54.9646	0.0292
45	5.4215	0.8246	-2.0409	2.9487	2.1474	2.9148	0.5104	0.9898	0.4011	-0.2608	-0.2247	-0.3542	0.0035	0.1013	-0.1698	0.6967	-0.1454	0.2365	1.7324	0.3732	1.7534	70.049	60.833	-14.2984
46	0.0172	0.008	-0.0168	0.0037	-0.0123	0.0117	0.0148	0.908	-0.1116	-0.9479	-0.1822	-1.79	-0.1693	1.3051	0.1283	1.2646	-0.7094	1.2225	1.8979	0.313	0.8032	65.0962	51.9029	-14.9367
47	4.6068	-4.0554	1.1846	2.0032	3.7321	3.5418	0.1586	0.4028	-0.1165	-0.1417	-0.5366	-0.9907	0.2809	0.2452	0.2524	1.2346	0.2004	0.4753	1.1738	0.2545	0.4979	58.3965	58.324	-18.4405
48	2.8638	-0.0219	2.0503	4.9133	-0.9033	1.6249	-0.3379	0.1122	0.0373	-0.8876	-0.4338	-0.8449	-0.0058	0.2413	0.3961	1.5656	0.5738	0.3073	1.448	0.4387	0.2908	58.5499	50.1681	-16.3479
49	2.3906	2.8299	1.0342	8.2603	-6.3222	2.0133	1.1627	0.004	-0.632	-0.0338	0.3105	0.6397	0.1314	-0.8595	-1.2303	1.8813	0.2958	-0.1277	1.0386	0.1859	0.773	50.1391	50.6639	-16.8836
50	4.471	3.0202	-0.8998	8.7366	0.4571	0.348	0.7107	-0.2976	-0.2822	0.4281	0.0322	-0.5776	0.1163	0.1318	-0.5154	0.9386	-0.3114	0.0864	2.0603	-0.2524	1.5305	46.903	37.2517	1.5741
51	2.706	-0.7049	1.5514	0.9931	1.0938	3.7672	-1.0617	-0.0209	-0.7863	0.8801	-0.4941	0.6701	1.7571	-0.5754	0.9698	1.3532	-0.2536	0.5609	1.596	-0.376	1.253	39.2632	41.6566	1.4953
52	0.382	-0.3143	-0.2074	2.5101	0.2004	0.6731	0.0362	0.1018	0.192	0.6209	-0.3548	0.1805	-0.6313	-0.0893	0.0877	2.8752	-0.3143	0.4602	2.2333	0.7339	1.5419	32.5133	47.9425	2.5457
53	6.9482	1.8735	0.3352	2.7081	-1.5432	1.2368	0.6841	-0.006	-0.04	0.8069	-1.0039	0.2565	1.295	-1.2168	0.3951	0.9604	-0.1923	0.1321	0.8775	0.1567	2.5989	31.6776	48.3564	5.2022
54	3.1098	0.8821	6.1179	0.2465	1.7299	1.9987	0.3359	-0.4953	-0.2327	1.1148	-0.1972	0.1432	0.6717	-0.0894	-0.1087	2.6631	0.6492	1.1187	1.5671	0.4179	1.3131	31.0268	51.0681	17.5907
55	1.9535	0.223	0.9139	0.2016	0.3148	0.7084	0.3369	-1.5267	-0.7118	1.5447	0.5455	1.4661	0.5102	-1.0628	-0.2201	1.349	0.1646	1.3804	1.3304	0.1901	0.0299	39.1694	44.7735	12.4518
56	1.6907	-0.0968	2.0335	5.806	1.8392	3.1608	0.3092	0.3469	-0.057	-0.1476	0.5205	0.274	0.1458	-0.3907	-0.2863	2.036	0.3679	0.9816	0.4683	-0.2912	0.2175	48.5984	48.559	14.791
57	3.486	-0.3563	-2.9548	1.8955	2.0882	7.6229	-0.0166	-0.4908	-0.4158	0.4083	-0.3546	-0.0233	0.4891	0.2075	0.2087	1.8231	0.5569	-0.1406	3.1422	-0.6167	1.3005	59.9495	40.5602	-6.5349

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 8 through 50 )	A	8 - 50
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 51 through 66 )	A	51 - 66
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 67 through 94 )	A	67 - 94
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 95 through 123 )	A	95 - 123
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 124 through 137 )	A	124 - 137
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 138 through 157 )	A	138 - 157
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 158 through 191 )	A	158 - 191
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 192 through 203 )	A	192 - 203
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 204 through 222 )	A	204 - 222
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 8 through 28 )	B	8 - 28
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 29 through 50 )	B	29 - 50
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 51 through 66 )	B	51 - 66
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 67 through 81 )	B	67 - 81
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 82 through 106 )	B	82 - 106
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 107 through 137 )	B	107 - 137
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 138 through 157 )	B	138 - 157
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 158 through 171 )	B	158 - 171
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 172 through 191 )	B	172 - 191
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 192 through 203 )	B	192 - 203
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 204 through 222 )	B	204 - 222
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 8 through 137 )	C	8 - 137
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 138 through 222 )	C	138 - 222
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 8 through 66 )	D	8 - 66
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 67 through 137 )	D	67 - 137
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 138 through 222 )	D	138 - 222
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 8 through 123 )	E	8 - 123
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 124 through 137 )	E	124 - 137
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 138 through 157 )	E	138 - 157
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 158 through 171 )	E	158 - 171
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 172 through 191 )	E	172 - 191
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 192 through 222 )	E	192 - 222
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 8 through 28 )	F	8 - 28
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 29 through 50 )	F	29 - 50
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 51 through 65 )	F	51 - 65
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 66 through 81 )	F	66 - 81
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 82 through 106 )	F	82 - 106
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 107 through 137 )	F	107 - 137
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 138 through 157 )	F	138 - 157
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 158 through 171 )	F	158 - 171
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 172 through 222 )	F	172 - 222
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 8 through 17 )	G	8 - 17
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 18 through 28 )	G	18 - 28
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 29 through 38 )	G	29 - 38
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 39 through 50 )	G	39 - 50
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 51 through 66 )	G	51 - 66
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 67 through 81 )	G	67 - 81
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 82 through 94 )	G	82 - 94
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 95 through 106 )	G	95 - 106
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 107 through 123 )	G	107 - 123
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 124 through 140 )	G	124 - 140
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 8 through 28 )	H	8 - 28
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 29 through 44 )	H	29 - 44
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 45 through 59 )	H	45 - 59
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 60 through 66 )	H	60 - 66
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 67 through 81 )	H	67 - 81
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 82 through 123 )	H	82 - 123
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 124 through 140 )	H	124 - 140

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