PDB-6ami: Engineered tryptophan synthase b-subunit from Pyrococcus furiosus...

ID or keywords:

Entry

Database: PDB / ID: 6ami

Title

Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB4D11 with Trp non-covalently bound

Components

Tryptophan synthase beta chain 1

Keywords

BIOSYNTHETIC PROTEIN / PLP Type II /

Tryptophan Synthase /

Engineered /

Allostery

Function / homology

Function and homology information

tryptophan synthase /

tryptophan synthase activity /

cytoplasm
Similarity search - Function

Biological species

Pyrococcus furiosus (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 1.97 Å

Authors

Buller, A.R.

Funding support

United States, 1items

Citation

Journal: J. Am. Chem. Soc. / Year: 2018
Title: Directed Evolution Mimics Allosteric Activation by Stepwise Tuning of the Conformational Ensemble.
Authors: Buller, A.R. / van Roye, P. / Cahn, J.K.B. / Scheele, R.A. / Herger, M. / Arnold, F.H.

History

Deposition	Aug 9, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 16, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jun 20, 2018	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.2	Mar 23, 2022	Group: Author supporting evidence / Database references / Derived calculations Category: database_2 / pdbx_audit_support ...database_2 / pdbx_audit_support / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_audit_support.funding_organization / _pdbx_audit_support.grant_number / _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.ptnr1_symmetry / _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.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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.ptnr1_symmetry / _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_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6ami.cif.gz	585.5 KB	Display	PDBx/mmCIF format
PDB format	pdb6ami.ent.gz	499.5 KB	Display	PDB format
PDBx/mmJSON format	6ami.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/am/6ami ftp://data.pdbj.org/pub/pdb/validation_reports/am/6ami	HTTPS FTP

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Related structure data

Related structure data	5vm5C 6am7C 6am8C 6am9C 6amcC 6amhC C: citing same article (ref.)
Similar structure data	5dw0-1 6cuv-2 5dvz-1 5t6m-2 5vm5-1 5t6m-1 6am9-1 6amh-2 6cuv-1 6am7-1 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

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#228 - Dec 2018 Directed Evolution of Enzymes similarity (10)

Deposited unit

A: Tryptophan synthase beta chain 1

B: Tryptophan synthase beta chain 1

C: Tryptophan synthase beta chain 1

D: Tryptophan synthase beta chain 1

hetero molecules

176 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Tryptophan synthase beta chain 1

B: Tryptophan synthase beta chain 1

hetero molecules

defined by author&software
Evidence: homology
87.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Tryptophan synthase beta chain 1

hetero molecules

B: Tryptophan synthase beta chain 1

hetero molecules

defined by author&software
87.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Tryptophan synthase beta chain 1

D: Tryptophan synthase beta chain 1

hetero molecules

defined by author&software
87.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

C: Tryptophan synthase beta chain 1

D: Tryptophan synthase beta chain 1

hetero molecules

A: Tryptophan synthase beta chain 1

B: Tryptophan synthase beta chain 1

hetero molecules

defined by software
176 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	84.682, 109.921, 160.267
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Tryptophan synthase beta chain 1 Mass: 43694.816 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pyrococcus furiosus (strain ATCC 43587 / DSM 3638 / JCM 8422 / Vc1) (archaea) Strain: ATCC 43587 / DSM 3638 / JCM 8422 / Vc1 / Gene: trpB1, PF1706 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q8U093, tryptophan synthase
#2: Chemical	ChemComp-TRP / TRYPTOPHAN / Tryptophan Type: L-peptide linking / Mass: 204.225 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₁H₁₂N₂O₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Na
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 219 / 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: 2.13 Å³/Da / Density % sol: 42.36 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.85 / Details: 15-25% PEG3350 and 0.1 M Na HEPES pH 7.85

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.9795 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 1, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.97→40 Å / Num. obs: 106192 / % possible obs: 99.9 % / Redundancy: 6.7 % / CC_1/2: 0.999 / R_pim(I) all: 0.047 / Net I/σ(I): 11.4
Reflection shell	Resolution: 1.97→2 Å / Redundancy: 6.9 % / Mean I/σ(I) obs: 0.8 / Num. unique obs: 5207 / CC_1/2: 0.36 / R_pim(I) all: 1.338 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Resolution: 1.97→40 Å / Cor.coef. F_o:F_c: 0.96 / Cor.coef. F_o:F_c free: 0.943 / SU B: 14.844 / SU ML: 0.191 / Cross valid method: THROUGHOUT / ESU R: 0.205 / ESU R Free: 0.173 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25089	5311	5 %	RANDOM
R_work	0.21536	-	-	-
obs	0.21713	100105	99.21 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 46.395 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.12 Å²	-0 Å²	0 Å²
2-	-	0.17 Å²	-0 Å²
3-	-	-	-0.05 Å²

Refinement step

Cycle: 1 / Resolution: 1.97→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11518	0	65	219	11802

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.019	11841
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	11216
X-RAY DIFFRACTION	r_angle_refined_deg	1.201	1.965	16060
X-RAY DIFFRACTION	r_angle_other_deg	0.898	3	25669
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.625	5	1535
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.242	23.908	476
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.684	15	1830
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.862	15	57
X-RAY DIFFRACTION	r_chiral_restr	0.061	0.2	1779
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	13577
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2676
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.169	0.829	6167
X-RAY DIFFRACTION	r_mcbond_other	0.169	0.828	6166
X-RAY DIFFRACTION	r_mcangle_it	0.312	1.238	7690
X-RAY DIFFRACTION	r_mcangle_other	0.312	1.238	7691
X-RAY DIFFRACTION	r_scbond_it	0.112	0.851	5674
X-RAY DIFFRACTION	r_scbond_other	0.111	0.851	5674
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	0.209	1.279	8370
X-RAY DIFFRACTION	r_long_range_B_refined	4.892	7.058	13202
X-RAY DIFFRACTION	r_long_range_B_other	4.883	6.948	13153
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.97→2.021 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.399	383	-
R_work	0.389	6890	-
obs	-	-	93.75 %

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	1.5652	0.7658	1.2337	2.8372	1.6464	3.2089	-0.1376	0.3661	0.144	-0.4197	0.111	-0.1362	-0.3855	0.4661	0.0266	0.4822	-0.083	0.0835	0.7356	0.1322	0.0576	93.748	28.965	183.798
2	0.9565	0.346	-0.326	3.7081	0.3575	1.6469	0.1011	0.257	-0.007	0.0345	-0.0821	-0.2828	0.0831	0.2774	-0.019	0.3803	0.0425	0.0193	0.6433	0.027	0.2366	93.182	11.424	204.645
3	2.6359	1.6996	-0.4404	1.8139	-0.2889	3.5031	0.0189	0.05	-0.0809	-0.1633	-0.1498	-0.1101	-0.4668	0.2815	0.1309	0.5154	0.0256	0.0316	0.562	0.1174	0.1727	85.584	30.611	196.784
4	3.5064	0.7453	1.1139	6.6596	1.1	4.7562	0.0382	0.1682	-0.1222	-0.2176	-0.0625	0.2973	0.1478	-0.3286	0.0243	0.4441	0.0931	-0.0272	0.5532	0.0414	0.2162	72.542	25.177	199.478
5	0.2705	-0.4742	0.1065	2.7952	-0.416	1.7945	-0.0152	0.2614	0.1089	-0.4499	-0.0359	0.0632	-0.2517	0.1038	0.051	0.4989	0.0156	-0.0122	0.6498	0.1079	0.1146	84.289	24.836	190.466
6	2.8012	1.3113	-0.8792	3.2189	0.1002	0.7305	-0.0414	0.4577	0.0517	-0.3414	0.0609	-0.3071	0.177	0.1767	-0.0196	0.4474	0.1328	0.0665	0.732	-0.003	0.113	95.139	6.26	192.242
7	9.2305	6.0126	-2.0983	5.6615	-4.1827	5.0756	0.1292	0.0523	-0.0723	-0.2196	-0.1719	-0.0168	0.4035	0.2337	0.0426	0.5585	0.0949	-0.043	0.6944	-0.0828	0.1015	78.315	9.102	181.057
8	0.3054	-0.8453	0.1307	2.8556	1.4625	8.5485	0.1385	0.0688	0.03	-0.5031	-0.1643	0.0762	-0.1666	-0.5168	0.0258	0.4702	-0.0118	-0.1268	0.7627	0.0474	0.2412	74.859	11.045	185.047
9	1.1666	0.0387	-0.7901	1.0332	-0.6836	3.791	0.0165	0.3376	-0.1634	-0.2564	-0.0349	0.0813	0.3913	-0.0256	0.0183	0.4519	0.0514	-0.0194	0.6093	-0.0642	0.1659	85.06	4.082	194.333
10	3.2309	-0.7178	-1.035	3.1893	0.0206	2.2557	0.0166	0.3655	-0.2376	-0.1497	-0.1245	0.1423	0.3077	-0.0451	0.1079	0.4411	0.0167	-0.0301	0.6071	-0.0572	0.1646	85.736	1.958	201.883
11	1.0753	-0.6309	-1.0952	1.8543	1.445	3.3688	-0.1057	-0.2023	-0.0996	0.5003	0.0923	-0.1428	0.4836	0.4974	0.0134	0.5209	0.0836	-0.0604	0.5317	0.0486	0.2073	93.037	6.052	242.209
12	1.5002	0.0102	-0.2188	1.8101	-0.219	2.2055	0.0234	0.1991	0.0483	0.0966	-0.0366	-0.166	0.0388	0.3519	0.0131	0.4042	0.0074	-0.012	0.6114	0.026	0.2143	92.783	14.357	220.416
13	2.9309	-1.05	-0.6725	2.1768	0.1746	4.3873	0.0029	0.0161	-0.0735	0.1365	-0.1162	0.2475	0.2608	-0.3826	0.1133	0.4253	-0.065	0.0063	0.4725	-0.0383	0.2614	75.776	5.641	224.651
14	1.1495	0.7846	-0.5175	3.7197	-0.9352	2.4999	-0.1062	-0.085	-0.0766	0.2219	0.0324	-0.0923	0.463	0.2535	0.0738	0.4802	0.041	-0.0401	0.5192	0.0051	0.2607	90.208	7.647	232.589
15	1.3062	-1.3331	0.6202	1.6624	0.0788	2.5996	-0.0653	0.0537	0.3394	0.0824	0.0451	-0.453	-0.4703	0.6336	0.0202	0.4503	-0.1365	-0.0498	0.5825	0.0211	0.2949	96.511	27.887	227.973
16	2.7009	-3.3042	1.4826	5.1083	-3.6104	5.2214	0.0088	-0.1838	-0.0022	0.2053	0.1279	0.2121	-0.441	-0.2188	-0.1367	0.4953	0.0009	0.0108	0.4735	-0.0208	0.2181	78.474	23.207	240.545
17	5.0756	-1.0859	5.8716	1.8907	-1.2643	20.6525	0.1404	-1.0626	0.3554	0.1672	0.3229	-0.0613	0.6803	-0.4236	-0.4633	0.6269	-0.114	0.0466	0.8331	0.0202	0.4006	71.895	19.503	243.613
18	1.7152	-0.145	0.514	1.0302	-0.2937	3.8496	-0.0099	-0.0211	0.2809	0.1339	-0.0312	-0.0061	-0.3426	-0.015	0.0412	0.4716	-0.0073	-0.0017	0.4197	0.0166	0.2965	83.042	27.887	227.387
19	10.4344	1.8077	3.6056	5.341	-2.4613	3.33	-0.2524	0.5573	0.3511	0.2194	0.0815	-0.3896	-0.3428	0.1568	0.1709	0.7031	-0.0808	0.0838	0.36	0.0524	0.4818	91.217	42.185	223.241
20	4.841	0.3178	1.0696	2.2978	-0.0832	2.2101	0.1364	0.171	0.3113	-0.2064	-0.1387	0.2262	-0.1558	-0.1041	0.0023	0.4837	0.0301	-0.0048	0.5178	0.0356	0.3017	79.587	26.023	217.069
21	3.417	-1.7771	-1.2118	4.2894	-0.6098	4.8195	-0.3756	-0.845	-0.0291	0.5442	0.789	0.2204	-0.0101	-0.7831	-0.4134	0.3887	0.0576	0.0557	1.0958	0.0782	0.0883	115.747	43.198	222.457
22	2.5251	-1.6117	0.6232	2.2475	-0.2699	2.2129	0.1204	-0.0329	-0.3087	-0.1975	0.0403	0.2842	0.2975	-0.4791	-0.1607	0.4334	-0.1429	-0.0215	0.5829	0.032	0.2507	116.669	32.557	196.928
23	1.652	-0.1508	0.1544	1.7489	-0.2509	2.9283	0.0657	-0.0396	0.2395	0.0362	0.0158	-0.0473	0.0525	-0.2896	-0.0814	0.4375	0.0066	0.0005	0.5071	0.0122	0.2387	122.367	45.507	202.801
24	2.2785	-0.7304	0.712	2.9207	-0.4772	3.1	-0.1959	-0.3299	0.4126	0.3122	0.1384	-0.2082	-0.2281	0.1927	0.0576	0.4102	0.0335	-0.0309	0.4383	-0.0475	0.2728	129.294	51.702	209.434
25	2.029	-0.8713	-0.1091	1.7955	1.4473	1.7682	0.0821	-0.0831	-0.3546	0.1967	-0.0596	0.281	0.5094	-0.4462	-0.0225	0.5973	-0.1773	-0.0185	0.5675	0.0923	0.2316	118.458	28.819	206.148
26	7.2715	1.8384	1.324	2.1246	-0.1744	2.2921	-0.0465	-0.6483	-0.285	0.1842	0.0731	0.0603	0.3975	-0.1995	-0.0266	0.5678	0.0421	0.0066	0.422	0.041	0.2844	130.296	26.063	213.311
27	11.79	-2.7464	1.7626	0.865	-0.7326	3.8893	-0.2244	-0.6069	0.1852	0.1873	0.1546	-0.3123	-0.0299	0.1171	0.0698	0.5229	0.0153	-0.0571	0.5276	-0.0254	0.4027	131.763	37.455	224.71
28	3.0469	-0.2361	-0.8486	2.2113	-0.5014	5.1427	0.1121	-0.5918	0.2227	0.1259	0.0837	-0.1221	0.1553	0.1224	-0.1958	0.5099	0.0411	-0.0448	0.4875	0.0132	0.2207	132.171	34.459	215.37
29	1.9459	-0.4434	-0.2907	1.6767	-0.5073	2.776	0.0554	-0.024	-0.3518	-0.0679	-0.0469	-0.0337	0.5563	0.2064	-0.0085	0.6222	0.0673	-0.0383	0.3975	-0.0039	0.2076	134.942	25.06	202.797
30	3.5068	0.0851	-0.6671	5.216	0.1977	1.1254	0.1253	0.2234	-0.264	-0.0379	-0.0983	-0.2374	0.2381	0.1454	-0.0269	0.5847	0.0345	-0.0693	0.4911	-0.0148	0.2112	134.115	27.422	198.036
31	1.1333	-0.2638	-0.6204	1.8119	-1.1573	3.2603	0.1136	0.3662	-0.174	-0.3656	-0.0824	0.1254	0.9083	0.0124	-0.0312	0.6766	-0.0011	-0.1108	0.5526	-0.1333	0.0628	125.569	25.754	166.422
32	1.5125	-0.5003	0.0993	1.8077	-0.6704	2.9822	-0.0002	0.2738	0.1525	0.0011	0.0717	0.2194	0.232	-0.3492	-0.0716	0.4594	-0.0022	-0.0334	0.5886	0.0276	0.1948	118.517	43.857	183.509
33	2.5246	1.0664	-0.8184	1.6235	1.4955	6.0647	-0.0683	0.3847	-0.158	-0.1578	0.0567	-0.103	0.0615	0.1289	0.0116	0.7145	0.1641	-0.0507	0.5569	-0.0548	0.0853	134.388	27.29	174.222
34	3.3254	1.1519	-1.2186	8.8774	0.916	3.9326	0.0359	0.3167	0.0608	-0.5424	-0.0983	-0.2079	-0.3298	0.4595	0.0624	0.6152	0.1163	-0.0336	0.5715	-0.0156	0.0466	141.274	33.01	180.773
35	1.9318	-0.7421	0.7835	8.1417	4.1976	4.1302	0.4627	0.6444	0.1717	-1.6823	-0.3252	-0.6053	-0.5682	0.7316	-0.1375	0.8823	0.2005	0.163	0.8894	0.0259	0.0742	143.54	30.685	168.441
36	0.8455	-0.3842	0.6555	0.828	0.3155	3.0587	0.1291	0.441	-0.0217	-0.2524	-0.0944	0.1692	0.3449	-0.2972	-0.0347	0.4725	-0.0049	-0.0548	0.7475	0.0409	0.1211	118.177	40.505	170.911
37	1.6408	3.0529	0.1058	11.0063	5.778	6.1018	0.0471	0.2041	0.1417	-0.0749	0.0722	0.0442	-0.129	0.1156	-0.1193	0.4272	0.0407	0.0095	0.8396	0.1618	0.0966	133.568	49.813	160.359
38	0.7497	-0.2195	0.7245	2.0806	0.4746	4.1253	0.0328	0.348	0.1659	-0.3956	0.0051	-0.2973	-0.079	0.4739	-0.0379	0.417	0.0296	0.0364	0.8234	0.1278	0.0798	131.319	47.222	164.717
39	1.2706	-0.2181	0.4886	1.1733	0.2902	4.0612	0.0281	0.2949	0.3419	-0.0642	-0.0384	0.1165	-0.3647	-0.2046	0.0103	0.3656	0.0597	0.0004	0.5433	0.1431	0.2948	120.883	53.5	178.5
40	14.0868	4.257	3.0751	9.7917	-0.3246	4.4489	-0.0606	0.2303	0.9322	0.2768	0.1011	-0.1737	-0.2984	0.8877	-0.0405	0.4424	-0.0002	-0.0217	0.5709	0.0455	0.3691	136.406	51.012	187.096

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 39
2	X-RAY DIFFRACTION	2	A	40 - 86
3	X-RAY DIFFRACTION	3	A	87 - 122
4	X-RAY DIFFRACTION	4	A	123 - 145
5	X-RAY DIFFRACTION	5	A	146 - 212
6	X-RAY DIFFRACTION	6	A	213 - 255
7	X-RAY DIFFRACTION	7	A	256 - 279
8	X-RAY DIFFRACTION	8	A	280 - 301
9	X-RAY DIFFRACTION	9	A	302 - 352
10	X-RAY DIFFRACTION	10	A	353 - 385
11	X-RAY DIFFRACTION	11	B	1 - 29
12	X-RAY DIFFRACTION	12	B	30 - 114
13	X-RAY DIFFRACTION	13	B	115 - 166
14	X-RAY DIFFRACTION	14	B	167 - 209
15	X-RAY DIFFRACTION	15	B	210 - 253
16	X-RAY DIFFRACTION	16	B	254 - 282
17	X-RAY DIFFRACTION	17	B	283 - 292
18	X-RAY DIFFRACTION	18	B	293 - 352
19	X-RAY DIFFRACTION	19	B	353 - 363
20	X-RAY DIFFRACTION	20	B	364 - 388
21	X-RAY DIFFRACTION	21	C	1 - 27
22	X-RAY DIFFRACTION	22	C	28 - 68
23	X-RAY DIFFRACTION	23	C	69 - 132
24	X-RAY DIFFRACTION	24	C	133 - 187
25	X-RAY DIFFRACTION	25	C	188 - 236
26	X-RAY DIFFRACTION	26	C	237 - 269
27	X-RAY DIFFRACTION	27	C	270 - 288
28	X-RAY DIFFRACTION	28	C	289 - 312
29	X-RAY DIFFRACTION	29	C	313 - 356
30	X-RAY DIFFRACTION	30	C	357 - 386
31	X-RAY DIFFRACTION	31	D	1 - 46
32	X-RAY DIFFRACTION	32	D	47 - 87
33	X-RAY DIFFRACTION	33	D	88 - 115
34	X-RAY DIFFRACTION	34	D	116 - 147
35	X-RAY DIFFRACTION	35	D	148 - 181
36	X-RAY DIFFRACTION	36	D	182 - 255
37	X-RAY DIFFRACTION	37	D	256 - 284
38	X-RAY DIFFRACTION	38	D	286 - 313
39	X-RAY DIFFRACTION	39	D	314 - 373
40	X-RAY DIFFRACTION	40	D	374 - 385

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