PDB-4ei2: Crystal Structures of MthK RCK gating ring bound to Barium

ID or keywords:

Entry

Database: PDB / ID: 4ei2

Title

Crystal Structures of MthK RCK gating ring bound to Barium

Components

Calcium-gated potassium channel mthK

Keywords

TRANSPORT PROTEIN /

K+ CHANNEL /

MEMBRANE PROTEIN / RCK DOMAIN / Ba2+ BINDING / ROSSMANN-FOLD

Function / homology

Function and homology information

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

metal ion binding /

plasma membrane
Similarity search - Function

Biological species

Methanothermobacter thermautotrophicus (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.108 Å

Authors

Smith, F.J. / Cingolani, G. / Rothberg, B.S.

Citation

Journal: Structure / Year: 2012
Title: Crystal Structure of a Ba(2+)-Bound Gating Ring Reveals Elementary Steps in RCK Domain Activation.
Authors: Smith, F.J. / Pau, V.P. / Cingolani, G. / Rothberg, B.S.

History

Deposition	Apr 4, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 19, 2012	Provider: repository / Type: Initial release
Revision 1.1	Apr 16, 2014	Group: Other
Revision 1.2	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4ei2.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb4ei2.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	4ei2.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/ei/4ei2 ftp://data.pdbj.org/pub/pdb/validation_reports/ei/4ei2	HTTPS FTP

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Related structure data

Related structure data	2fy8 3rbz
Similar structure data	2aem-d 3aqz-d 1xar-d 4zes-d 1zqu-d 4b8x-d 1cjs-d 2van-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) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

2fy8

3rbz

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#38 - Feb 2003 Potassium Channels similarity (10) #223 - Jul 2018 Piezo1 Mechanosensitive Channel similarity (2)

Deposited unit

A: Calcium-gated potassium channel mthK

B: Calcium-gated potassium channel mthK

C: Calcium-gated potassium channel mthK

D: Calcium-gated potassium channel mthK

E: Calcium-gated potassium channel mthK

F: Calcium-gated potassium channel mthK

G: Calcium-gated potassium channel mthK

H: Calcium-gated potassium channel mthK

I: Calcium-gated potassium channel mthK

J: Calcium-gated potassium channel mthK

K: Calcium-gated potassium channel mthK

L: Calcium-gated potassium channel mthK

M: Calcium-gated potassium channel mthK

N: Calcium-gated potassium channel mthK

O: Calcium-gated potassium channel mthK

P: Calcium-gated potassium channel mthK

hetero molecules

438 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

9

I: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

10

J: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

11

K: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

12

L: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

13

M: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

14

N: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

15

O: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

16

P: Calcium-gated potassium channel mthK

hetero molecules

defined by author&software
27.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	110.045, 136.419, 498.427
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Calcium-gated potassium channel mthK Mass: 26887.594 Da / Num. of mol.: 16 / Fragment: residues 115-336 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methanothermobacter thermautotrophicus (archaea) Strain: Delta H / Gene: mthK, MTH_1520 / Production host: Escherichia coli (E. coli) / References: UniProt: O27564
#2: Chemical	... ChemComp-BA / BARIUM ION Mass: 137.327 Da / Num. of mol.: 57 / Source method: obtained synthetically / Formula: Ba
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 32 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 4.27 Å³/Da / Density % sol: 71.22 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion / pH: 8.5 Details: 28% polyethylene glycol (PEG) 300, 100 mM BaCl2, 100 mM Tris, pH 8.5, VAPOR DIFFUSION, temperature 295 K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X6A / Wavelength: 1.1 Å
Detector	Type: ADSC QUANTUM 270 / Detector: CCD / Date: Jul 1, 2011
Radiation	Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.1 Å / Relative weight: 1
Reflection	Resolution: 3.1→30 Å / Num. all: 131081 / Num. obs: 127468 / % possible obs: 97.5 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 4.9 % / R_merge(I) obs: 0.118 / R_sym value: 0.118 / Net I/σ(I): 24.4
Reflection shell	Resolution: 3.1→3.22 Å / Redundancy: 4.4 % / R_merge(I) obs: 0.556 / Mean I/σ(I) obs: 4.22 / R_sym value: 0.556 / % possible all: 96.4

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Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.7.3_928)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.108→30 Å / SU ML: 0.39 / σ(F): 1.34 / Phase error: 26.41 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2425	1937	1.53 %
R_work	0.2089	-	-
obs	0.2094	127468	93.94 %
all	-	131021	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-7.8989 Å²	-0 Å²	0 Å²
2-	-	-17.2581 Å²	-0 Å²
3-	-	-	25.157 Å²

Refinement step

Cycle: LAST / Resolution: 3.108→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	27716	0	57	32	27805

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	28054
X-RAY DIFFRACTION	f_angle_d	0.996	37870
X-RAY DIFFRACTION	f_dihedral_angle_d	13.606	10734
X-RAY DIFFRACTION	f_chiral_restr	0.061	4388
X-RAY DIFFRACTION	f_plane_restr	0.005	4994

LS refinement shell

Resolution: 3.1083→3.1476 Å

	R_factor	Num. reflection	% reflection
R_free	0.3594	189	-
R_work	0.3863	6150	-
obs	-	-	65 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	1.624	-0.3703	0.8726	1.0765	0.815	3.0474	0.0686	-0.3684	0.2642	0.2931	-0.006	-0.0518	0.1598	0.0039	0.6488	0.7957	0.0075	0.0794	0.9431	0.0091	0.3956	35.8043	23.5604	-126.2579
2	1.0722	0.4481	0.7503	1.4623	0.002	0.7525	0.0433	0.0392	0.0646	-0.0725	0.1308	-0.3355	-0.3716	-0.0514	0.2452	0.787	0.0076	0.1368	0.9901	0.0842	0.428	45.2706	15.4005	-136.0586
3	1.7142	0.3727	1.2592	2.062	0.4823	0.9018	-0.1516	0.008	-0.185	-0.1751	0.0459	-1.0294	-0.2618	0.1475	-0.0214	0.974	-0.0517	0.1354	1.0932	-0.0424	0.7211	65.0079	29.9246	-121.5162
4	1.0224	0.3635	-0.4166	0.8741	-0.7644	0.6513	0.219	0.1577	-0.5904	-0.1213	-0.0063	0.0725	0.5343	-0.4162	0.0082	0.9583	0.0618	0.0476	0.9898	-0.0596	0.7048	42.3744	-16.7463	-137.6839
5	0.7984	1.1233	0.5134	1.9239	0.4377	0.4754	-0.036	0.4571	-0.3635	-0.1391	0.0792	-0.5696	-0.0442	0.2183	0.0046	0.8593	0.026	0.1289	1.0414	-0.0139	0.4293	47.4596	-2.3606	-141.4879
6	0.2226	-0.2557	0.7597	0.7625	-0.8141	2.4233	0.1608	0.8188	-0.2685	-0.5567	-0.2334	-0.3224	0.4967	0.2914	0.0247	1.3846	0.07	0.2145	1.5838	-0.1582	0.6626	38.9637	-12.2975	-166.8921
7	1.4502	-0.4527	0.1864	0.8908	0.2818	0.1518	0.2405	0.14	1.2187	-0.3937	0.09	-0.1045	-0.515	0.126	0.1317	1.0671	0.0447	0.1247	1.2738	0.0901	0.6413	18.5895	7.5687	-144.4294
8	1.1574	0.6947	-0.7642	1.6365	-0.3191	0.4839	-0.2546	0.5976	0.1596	-0.1784	0.2699	0.3433	0.1362	-0.2292	-0.001	0.8389	0.0114	0.0057	1.1192	-0.0147	0.314	13.7408	-7.417	-145.4473
9	2.9912	-0.3685	0.809	0.079	-0.2238	2.9941	0.3171	0.9331	-0.7051	-0.2183	0.1723	0.0664	0.0829	-0.0522	1.6708	1.1874	0.0421	0.1717	1.6374	-0.0531	0.3072	28.8806	-4.8703	-169.3209
10	0.7523	-0.3571	-0.5046	0.3009	0.5475	0.9824	-0.1868	-0.4934	-0.6501	-0.048	-0.0182	0.0868	0.2547	0.3351	0.0014	0.8634	0.0004	0.0845	1.2322	0.0574	0.5471	19.3687	-26.5924	-121.5074
11	1.0782	0.5825	-0.7596	0.5673	-0.624	1.5841	-0.267	0.347	-0.4385	0.0252	0.0981	-0.1278	0.2635	0.1074	-0.0001	0.7847	-0.0152	0.0476	0.9755	-0.0871	0.4899	12.6119	-23.0074	-134.7581
12	1.4089	1.2587	0.0188	1.4107	0.6188	1.1795	0.1662	0.037	-0.0058	-0.1343	-0.1696	-0.2485	0.0691	0.0655	-0.0438	0.8328	0.0158	0.0387	1.0394	-0.0295	0.4942	-10.3548	-33.9063	-123.2115
13	0.1651	-0.2066	0.1175	4.8772	0.4709	0.2191	-0.1784	0.0955	0.2237	-1.5735	-0.0841	0.9682	-0.8227	0.2512	-0.055	0.9634	-0.0709	-0.0681	1.017	-0.0249	0.5644	-0.4461	1.3614	-121.473
14	0.9649	0.9664	0.1382	1.0983	0.6127	1.2537	0.3335	-0.0399	0.1557	0.3835	-0.385	0.3821	-0.2131	-0.3133	-0.007	0.9379	-0.0991	0.1546	1.0168	-0.0622	0.5117	0.6655	-6.2554	-107.6762
15	2.2672	0.8892	-0.4055	1.5302	-0.1419	0.5554	0.233	0.1221	0.6754	0.0615	-0.0487	0.176	-0.2204	-0.1109	0.1696	0.886	-0.0504	0.0566	1.0471	-0.0419	0.5825	-17.5783	-23.2744	-121.7558
16	0.9506	0.5363	-0.0263	0.445	-0.1994	0.1787	0.4621	0.1575	-0.4889	0.1607	0.0949	-0.6562	0.3373	0.3325	0.0183	1.201	-0.0861	-0.0578	1.3025	0.0413	0.6652	30.0826	-13.7002	-96.4446
17	3.0166	2.1697	0.3198	2.2789	1.6838	3.1073	0.5618	-0.3755	-0.9603	1.1594	-0.4003	-0.6178	0.4686	0.1914	1.1877	1.1699	-0.2743	0.1548	1.2105	0.1177	0.0206	14.326	-12.4601	-96.1966
18	0.1584	-0.1551	-0.2803	0.3549	0.2918	0.3095	0.1833	-0.1737	-0.2015	0.7911	-0.1149	0.1856	-0.2022	0.8402	1.2324	1.8257	-0.2701	0.1421	1.5338	0.0363	0.2781	20.6782	0.4109	-71.4299
19	0.7439	-0.6271	0.5498	2.9021	-0.9786	0.5218	0.2141	-0.3446	0.1713	0.2791	0.2939	0.9689	0.4103	-0.3777	0.3814	0.9228	-0.1079	0.1431	1.1135	-0.036	0.4875	17.2934	16.7449	-103.7028
20	2.641	1.2	0.001	0.9992	-0.4498	0.8685	0.4576	-0.3071	0.6809	0.2141	-0.3295	0.3912	-0.1966	0.1794	0.0363	1.0526	-0.159	0.0318	1.0797	-0.0787	0.2632	32.0308	16.7685	-98.2643
21	0.6217	-0.1797	-0.035	0.1243	0.2431	1.1261	0.1422	-0.1492	0.0261	0.6365	-0.1592	0.035	-0.4516	-0.3164	0.4993	1.8374	-0.1662	0.1592	1.4331	0.0195	0.4742	16.7511	12.8008	-73.9736
22	2.3507	0.6711	-2.1196	1.7252	-0.4275	3.64	-0.3169	0.3052	-1.0157	-0.5216	-0.1156	-1.1318	0.8633	-0.1728	-0.947	1.0331	-0.0616	0.0706	0.937	0.1271	0.9109	51.814	-3.0979	-112.0282
23	0.7964	0.3382	-0.343	0.504	0.1709	1.3554	0.4724	-0.5878	-0.3198	0.4331	-0.3831	-0.2871	0.1115	0.2402	0.0096	1.0015	-0.1604	-0.1461	1.1525	0.1462	0.5517	48.7635	8.6214	-102.6764
24	1.4431	0.3623	-0.1361	1.7827	0.1452	1.1463	0.1281	0.1228	-0.7863	0.0563	0.0183	-1.2055	0.1422	0.431	0.1161	0.8252	-0.0181	-0.0762	1.0199	0.0929	1.1207	70.5678	20.9622	-114.6609
25	0.1364	-0.0538	-0.1341	0.2179	-0.1362	0.3074	0.2157	0.5775	-0.0937	0.0203	-0.3667	0.3148	0.0173	-0.5773	-0.0016	1.3434	-0.0963	-0.1336	1.8816	0.0331	1.2591	10.7238	-27.7675	2.6314
26	0.454	-0.2033	-0.0593	0.7462	0.5793	0.4552	0.0287	-0.949	-0.7855	0.0931	0.127	0.0403	0.5242	0.2656	-0.0008	1.2872	-0.0722	0.0032	1.9911	0.272	1.0074	22.43	-24.8232	12.8315
27	2.6674	-1.5203	-0.5713	0.983	0.4069	0.9361	0.5008	0.0068	-1.5758	-0.8955	-0.2772	0.4549	0.4354	0.2513	0.0218	1.3844	0.1956	-0.1961	1.8542	0.0217	1.892	36.173	-41.2378	-5.931
28	0.6396	0.4178	-0.2667	0.495	-0.2608	0.3178	-0.084	-0.5232	0.8672	-0.0037	0.2848	-0.5435	-1.4608	0.423	0.0006	1.6129	-0.1663	0.0308	2.1327	-0.0297	1.0235	31.24	2.7161	18.6686
29	0.2303	-0.3111	-0.2646	4.3027	0.8669	0.3679	-0.4089	-0.5557	0.0082	-0.1021	0.6465	-0.5748	0.3111	0.263	0.1451	1.2555	-0.137	-0.0566	2.2059	0.1091	0.5816	27.813	-11.9105	23.3022
30	2.362	-0.7924	0.4544	0.8463	-0.7321	2.4106	-0.1247	-0.3685	-0.4396	0.1779	0.5099	0.1722	-0.2284	-0.1102	0.7484	1.6618	0.1616	-0.0298	2.326	0.0238	0.5884	26.6595	-4.289	48.8426
31	1.1857	0.373	-0.3149	0.4842	0.1052	0.1851	0.3063	-0.0154	-1.7089	-0.4575	0.6906	0.5248	0.5968	-0.2233	0.0841	1.5409	0.0011	-0.0526	2.3608	0.2675	1.1405	-0.5424	-11.3577	25.1767
32	0.6558	-0.3447	0.7836	0.4728	-0.1177	1.3171	-0.5908	-1.7607	-0.1824	0.3169	0.4317	0.4823	-0.7789	-1.0197	-0.248	1.6274	0.2803	0.0422	2.6235	0.0687	0.8478	-0.0077	3.8488	29.7788
33	0.0262	0.0658	0.0565	0.0215	0.0026	0.0205	-0.3201	-0.7612	-0.0826	0.3704	0.5182	0.1941	0.2059	-0.3246	0.5992	1.7884	0.1745	0.1032	2.7785	0.1464	0.6653	14.7654	-8.5481	51.1045
34	0.1411	0.0497	0.1442	0.043	-0.0004	0.2131	-0.4075	0.3269	0.8285	0.2494	-0.3191	-0.7927	-0.756	-0.0141	-0.0015	1.9962	-0.0532	-0.1059	1.9294	0.0693	1.463	11.1621	25.3389	8.4629
35	1.6625	-2.4882	-0.0912	5.1064	-0.7638	0.5752	-0.8195	-1.2817	1.0949	0.7903	0.2971	-1.0197	-1.5975	-0.187	-0.1723	1.9546	0.2493	-0.1797	2.0083	-0.2096	0.7761	4.6694	20.2805	22.0506
36	1.3776	-0.2631	-0.0984	0.2499	-0.2056	0.2689	0.1376	-0.9539	0.9346	0.513	-0.2424	0.0249	-0.9749	-0.2124	-0.0066	2.2558	0.3558	0.071	2.0052	-0.381	1.2317	-13.951	40.3297	13.895
37	0.5934	0.3456	0.509	0.7735	-0.0931	0.6772	-0.4087	-1.1609	-0.256	0.9416	0.1606	0.3923	0.6755	0.0773	-0.2085	1.5862	0.2805	0.3113	2.0217	0.1672	0.7771	-16.2574	4.9248	5.7919
38	2.8977	-0.8084	0.2683	0.7014	0.4987	0.8	-0.2157	-0.5639	-0.4099	0.0597	-0.0103	0.3012	-0.3989	-0.7952	0.0291	1.4598	0.186	0.0796	1.621	0.0184	0.5769	-13.4185	14.1206	-6.5931
39	0.1406	-0.0657	0.1511	3.4462	-1.4368	0.7353	-0.333	-0.4644	0.2545	0.6525	0.8523	0.9242	-0.1447	-0.4024	0.2693	1.9588	0.4235	0.1336	2.0333	-0.1273	0.9371	-23.9301	33.9405	10.5248
40	0.2612	0.1902	0.0881	0.1316	0.0712	0.033	0.2312	0.1223	0.3208	-0.3313	1.0684	-0.6501	-0.1104	0.9963	0.0408	1.8419	-0.194	0.344	1.7461	-0.3219	1.0592	13.0477	13.7009	-24.4626
41	0.0824	-0.1045	0.0052	0.1327	-0.0164	0.0334	0.7281	0.1929	0.0506	0.867	0.7347	-0.7561	-0.3842	1.7465	-0.0022	1.8157	-0.1183	0.202	2.1035	-0.6196	1.874	18.2626	14.2931	-15.3841
42	1.6788	-1.7974	-0.4289	2.3931	0.8571	0.4297	0.365	-0.3314	0.9942	-1.241	0.1099	-0.8087	-1.2831	-0.268	0.0494	1.9326	-0.0125	0.2894	1.4836	-0.0796	0.891	0.6109	17.8542	-18.5163
43	0.4785	-0.0627	0.6375	0.6785	0.1247	0.9013	0.3445	0.2084	0.1785	-0.1602	-0.0238	0.0542	-0.5634	0.3072	0.092	1.8012	0.0344	0.1448	1.7256	-0.0446	0.5797	1.4596	6.349	-43.1751
44	3.5006	-0.2618	0.5113	0.2139	0.0156	0.0984	0.5216	-0.1735	-0.0861	-0.1088	0.0306	0.015	-0.7446	-0.1473	0.401	2.1291	0.0544	0.287	1.6317	0.0024	0.6002	3.9992	14.4348	-51.3097
45	1.2958	-0.1336	0.1629	0.4654	0.3111	0.2429	0.3044	-0.4711	-0.7965	0.3511	0.6837	0.4862	-0.3592	-0.7622	0.1175	1.3043	-0.0604	0.043	1.7093	0.1997	0.75	-5.7831	-11.7668	-16.5751
46	1.6596	-1.7067	0.6339	2.1401	-0.8634	0.3314	0.3998	0.1585	-0.6305	-0.5121	-0.105	0.7526	0.3617	-0.215	0.0807	1.4618	-0.1196	-0.0151	1.3514	-0.0696	0.5843	8.1129	-15.068	-23.2502
47	1.5741	-0.7414	0.1506	1.0608	-0.9015	0.8987	0.3307	0.7023	-0.4949	-0.8481	-0.118	0.3997	-0.1422	-1.139	0.151	1.7239	-0.0224	-0.0321	1.9355	-0.1393	0.5984	-4.8303	-1.532	-44.9643
48	0.0354	0.0323	0.0847	0.3935	0.1111	0.2308	-0.0101	0.4435	0.2315	0.2761	-0.3441	-1.1829	0.0593	1.2293	-0.0136	1.482	-0.1749	0.0627	1.9617	-0.0499	1.0187	33.458	-4.7302	-8.0399
49	0.8157	-0.7308	0.6588	0.7855	-0.5438	0.5118	0.32	0.4865	0.1559	-1.0424	-0.4974	-0.3977	0.1338	1.1928	-0	1.5039	0.0031	0.1798	1.7819	-0.0871	0.8758	26.7215	-13.1022	-18.9722
50	1.2045	-1.6479	-0.0023	2.0948	0.0499	0.3767	0.4156	-0.584	0.0896	-0.6225	-0.0194	-0.5878	0.0692	0.6558	0.0002	1.376	0.2018	0.0448	1.8328	-0.1659	1.1678	44.1216	-32.8592	-10.7009

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 115 through 161 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 162 through 230 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 231 through 337 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 115 through 161 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 162 through 230 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 231 through 336 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 115 through 161 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 162 through 230 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 231 through 338 )
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 115 through 166 )
11	X-RAY DIFFRACTION	11	chain 'D' and (resid 167 through 230 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 231 through 339 )
13	X-RAY DIFFRACTION	13	chain 'E' and (resid 115 through 161 )
14	X-RAY DIFFRACTION	14	chain 'E' and (resid 162 through 230 )
15	X-RAY DIFFRACTION	15	chain 'E' and (resid 231 through 337 )
16	X-RAY DIFFRACTION	16	chain 'F' and (resid 115 through 161 )
17	X-RAY DIFFRACTION	17	chain 'F' and (resid 162 through 230 )
18	X-RAY DIFFRACTION	18	chain 'F' and (resid 231 through 337 )
19	X-RAY DIFFRACTION	19	chain 'G' and (resid 115 through 161 )
20	X-RAY DIFFRACTION	20	chain 'G' and (resid 162 through 230 )
21	X-RAY DIFFRACTION	21	chain 'G' and (resid 231 through 339 )
22	X-RAY DIFFRACTION	22	chain 'H' and (resid 115 through 166 )
23	X-RAY DIFFRACTION	23	chain 'H' and (resid 167 through 230 )
24	X-RAY DIFFRACTION	24	chain 'H' and (resid 231 through 337 )
25	X-RAY DIFFRACTION	25	chain 'I' and (resid 115 through 161 )
26	X-RAY DIFFRACTION	26	chain 'I' and (resid 162 through 230 )
27	X-RAY DIFFRACTION	27	chain 'I' and (resid 231 through 336 )
28	X-RAY DIFFRACTION	28	chain 'J' and (resid 115 through 180 )
29	X-RAY DIFFRACTION	29	chain 'J' and (resid 181 through 230 )
30	X-RAY DIFFRACTION	30	chain 'J' and (resid 231 through 338 )
31	X-RAY DIFFRACTION	31	chain 'K' and (resid 115 through 161 )
32	X-RAY DIFFRACTION	32	chain 'K' and (resid 162 through 230 )
33	X-RAY DIFFRACTION	33	chain 'K' and (resid 231 through 338 )
34	X-RAY DIFFRACTION	34	chain 'L' and (resid 115 through 161 )
35	X-RAY DIFFRACTION	35	chain 'L' and (resid 162 through 230 )
36	X-RAY DIFFRACTION	36	chain 'L' and (resid 231 through 336 )
37	X-RAY DIFFRACTION	37	chain 'M' and (resid 115 through 161 )
38	X-RAY DIFFRACTION	38	chain 'M' and (resid 162 through 230 )
39	X-RAY DIFFRACTION	39	chain 'M' and (resid 231 through 338 )
40	X-RAY DIFFRACTION	40	chain 'N' and (resid 115 through 135 )
41	X-RAY DIFFRACTION	41	chain 'N' and (resid 136 through 161 )
42	X-RAY DIFFRACTION	42	chain 'N' and (resid 162 through 230 )
43	X-RAY DIFFRACTION	43	chain 'N' and (resid 231 through 304 )
44	X-RAY DIFFRACTION	44	chain 'N' and (resid 305 through 338 )
45	X-RAY DIFFRACTION	45	chain 'O' and (resid 115 through 161 )
46	X-RAY DIFFRACTION	46	chain 'O' and (resid 162 through 230 )
47	X-RAY DIFFRACTION	47	chain 'O' and (resid 231 through 335 )
48	X-RAY DIFFRACTION	48	chain 'P' and (resid 115 through 166 )
49	X-RAY DIFFRACTION	49	chain 'P' and (resid 167 through 230 )
50	X-RAY DIFFRACTION	50	chain 'P' and (resid 231 through 335 )

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