PDB-6am7: Engineered tryptophan synthase b-subunit from Pyrococcus furiosus...

ID or keywords:

Entry

Database: PDB / ID: 6am7

Title

Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB2B9

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 /

MOLECULAR REPLACEMENT / Resolution: 1.47 Å

Authors

Buller, A.R. / van Roye, P.

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 / struct_conn_type 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_alt_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_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _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_alt_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.pdbx_ptnr1_label_alt_id / _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 / _struct_conn_type.id
Revision 1.3	Oct 4, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.4	Nov 15, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6am7.cif.gz	598.2 KB	Display	PDBx/mmCIF format
PDB format	pdb6am7.ent.gz	491.8 KB	Display	PDB format
PDBx/mmJSON format	6am7.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6am7_validation.pdf.gz	475.8 KB	Display	wwPDB validaton report
Full document	6am7_full_validation.pdf.gz	484.3 KB	Display
Data in XML	6am7_validation.xml.gz	61 KB	Display
Data in CIF	6am7_validation.cif.gz	87.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/am/6am7 ftp://data.pdbj.org/pub/pdb/validation_reports/am/6am7	HTTPS FTP

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Related structure data

Related structure data	5vm5C 6am8C 6am9C 6amcC 6amhC 6amiC 5dvzS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5t6m-2 6cuv-1 5vm5-1 5dvz-1 5t6m-1 6ami-1 6cuv-2 5dw0-1 6am9-1 6amc-2 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	#228 - Dec 2018 Directed Evolution of Enzymes similarity (9)

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

175 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
87.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Tryptophan synthase beta chain 1

D: Tryptophan synthase beta chain 1

hetero molecules

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

Unit cell

Length a, b, c (Å)	83.952, 107.822, 159.772
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: 43618.719 Da / Num. of mol.: 4 Mutation: I16V, E17G, I68V, F95L, F274S, T292S, T321A, V384A 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 BL21(DE3) (bacteria) / References: UniProt: Q8U093, tryptophan synthase
#2: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Na
#3: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 854 / 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: 2.07 Å³/Da / Density % sol: 40.64 %
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: Jul 9, 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: 1.47→40 Å / Num. obs: 243063 / % possible obs: 98.4 % / Redundancy: 4.3 % / CC_1/2: 0.999 / R_pim(I) all: 0.031 / Net I/σ(I): 12.1
Reflection shell	Resolution: 1.47→1.49 Å / Redundancy: 4.8 % / Num. unique obs: 9310 / CC_1/2: 0.284 / % possible all: 77.3

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5DVZ

5dvz

Resolution: 1.47→40 Å / Cor.coef. F_o:F_c: 0.964 / Cor.coef. F_o:F_c free: 0.958 / SU B: 4.003 / SU ML: 0.07 / Cross valid method: THROUGHOUT / ESU R: 0.079 / ESU R Free: 0.075 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21368	12028	5 %	RANDOM
R_work	0.19926	-	-	-
obs	0.19998	230004	98.35 %	-

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: 24.493 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.92 Å²	0 Å²	0 Å²
2-	-	-0.38 Å²	0 Å²
3-	-	-	-1.53 Å²

Refinement step

Cycle: 1 / Resolution: 1.47→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11567	0	27	854	12448

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.019	11917
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	11195
X-RAY DIFFRACTION	r_angle_refined_deg	1.141	1.975	16162
X-RAY DIFFRACTION	r_angle_other_deg	0.865	3	25874
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.405	5	1554
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.698	23.875	480
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.523	15	1947
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.904	15	63
X-RAY DIFFRACTION	r_chiral_restr	0.059	0.2	1783
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.021	13439
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2392
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	0.184	1.074	6144
X-RAY DIFFRACTION	r_mcbond_other	0.184	1.074	6143
X-RAY DIFFRACTION	r_mcangle_it	0.345	1.609	7680
X-RAY DIFFRACTION	r_mcangle_other	0.345	1.609	7681
X-RAY DIFFRACTION	r_scbond_it	0.117	1.083	5773
X-RAY DIFFRACTION	r_scbond_other	0.115	1.078	5758
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	0.218	1.611	8445
X-RAY DIFFRACTION	r_long_range_B_refined	4.117	13.455	13474
X-RAY DIFFRACTION	r_long_range_B_other	4.062	12.959	13281
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.469→1.507 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.372	654	-
R_work	0.362	13674	-
obs	-	-	79.53 %

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	0.1178	-0.077	-0.6871	2.379	0.6809	4.8095	0.0695	-0.0096	0.0269	-0.422	-0.0019	-0.0556	-0.6991	0.4646	-0.0676	0.2373	-0.132	0.029	0.2158	0.0495	0.0427	10.3486	49.7771	-1.5442
2	0.8891	-0.0351	0.0372	2.2727	0.5444	1.4738	0.0247	0.0385	0.0156	0.0177	0.0076	-0.1676	-0.1837	0.1712	-0.0323	0.0565	-0.0158	0.0065	0.1508	-0.0131	0.1261	12.1133	36.4982	23.8584
3	0.8446	-0.5569	-0.3521	1.7652	0.8162	2.0547	0.0781	0.0638	0.094	-0.1774	-0.0913	0.0121	-0.4501	-0.0257	0.0132	0.2215	-0.0017	0.0181	0.1112	0.0079	0.1162	3.8291	50.27	15.5302
4	8.2589	4.3612	4.2573	4.9649	3.0956	5.6524	0.0459	0.386	0.1935	0.0686	-0.1469	0.1951	-0.4355	-0.1992	0.101	0.2325	0.0853	0.0348	0.11	-0.005	0.0365	-5.8969	54.0883	13.4084
5	2.6993	-0.2871	-1.1505	1.8179	0.9855	4.7625	-0.1155	0.4443	-0.1926	-0.2462	-0.172	0.2368	-0.5148	-0.9791	0.2875	0.2219	0.1134	-0.0205	0.2274	-0.0625	0.0441	-8.031	51.6972	10.7846
6	0.4824	0.1539	0.1404	1.1173	-0.2689	1.7496	-0.0155	0.1052	-0.0772	-0.1844	0.0234	-0.1701	-0.0353	0.1608	-0.0079	0.0789	-0.0124	0.0338	0.14	-0.0188	0.1196	12.1061	33.6884	11.7126
7	3.7258	4.229	-2.3867	5.5471	-3.9665	4.0797	-0.1798	0.1728	-0.0064	-0.5009	0.269	0.1233	0.4016	-0.3615	-0.0892	0.2368	0.0012	-0.1076	0.1555	-0.0227	0.0649	-4.3741	31.1781	0.0862
8	0.1562	-0.206	1.0108	0.3339	-1.5615	7.4585	0.0156	-0.0795	-0.0539	0.0177	0.2506	0.0649	-0.1644	-0.991	-0.2662	0.1725	0.0167	-0.0738	0.3553	0.034	0.073	-6.7042	33.5426	2.3569
9	0.8409	0.169	-0.1708	0.9012	-0.5266	1.6166	-0.0002	0.0661	-0.1212	-0.152	0.0122	-0.0101	0.1211	-0.0318	-0.012	0.062	-0.0141	-0.0152	0.1128	-0.0249	0.1168	2.9083	24.681	16.4099
10	4.1161	-2.9415	-0.6019	6.4306	1.1929	7.2643	0.053	0.1343	-0.0147	-0.253	-0.1023	0.5366	-0.0584	-0.1964	0.0492	0.1708	-0.0208	0.0078	0.2411	0.0083	0.213	-14.7091	30.9206	24.0771
11	0.8666	-0.8858	-0.5288	2.2685	0.7918	3.8285	-0.0608	-0.1392	-0.1209	0.2259	0.117	-0.0862	0.3636	0.1836	-0.0563	0.1059	0.0263	-0.0273	0.1397	0.0063	0.0722	5.9231	28.9454	61.1954
12	0.5244	0.2919	-0.2152	0.7575	0.087	1.2185	0.0104	-0.0259	-0.029	-0.0033	0.019	-0.0256	0.0318	0.1098	-0.0294	0.0556	0.0124	-0.0173	0.1271	-0.0112	0.1396	5.1426	35.1774	40.0758
13	2.933	-0.5973	-1.3636	1.755	0.5277	4.7791	0.0731	0.0381	0.2356	-0.1522	-0.0577	0.1873	-0.1939	-0.47	-0.0154	0.0345	-0.0125	-0.026	0.1259	-0.0167	0.1256	-13.0621	29.9087	38.9553
14	7.5325	-5.8198	2.2813	7.6471	-0.1172	3.4077	-0.1053	-0.6966	0.028	0.494	-0.0468	0.1312	0.2446	-0.8259	0.1521	0.126	-0.0791	-0.0015	0.2248	-0.0407	0.018	-10.2593	25.9179	54.1817
15	0.4454	0.2106	-0.2021	1.3428	-0.548	1.4228	-0.01	-0.1044	0.0027	0.0517	0.0145	-0.104	0.0615	0.1861	-0.0045	0.0473	0.0032	-0.0205	0.1406	-0.0148	0.1206	8.1111	36.5923	49.5637
16	2.1206	-0.1456	-0.0564	1.1645	-0.2085	1.4448	-0.0042	-0.1438	0.1643	0.0567	0.0393	-0.1031	-0.2918	0.1325	-0.0351	0.1249	-0.0203	-0.0162	0.1351	-0.036	0.1353	7.04	51.3651	48.9914
17	2.8187	-1.6297	1.5391	2.6883	-2.8	3.7622	-0.2105	-0.1411	0.2024	0.3561	0.2632	0.0193	-0.3808	-0.3916	-0.0527	0.0718	0.0687	0.011	0.1744	0.0032	0.0514	-6.4759	44.9045	59.8731
18	1.2757	-1.3344	2.8773	2.0555	-2.4471	6.9705	0.0106	-0.7314	-0.3668	0.1432	0.7286	0.4936	0.1561	-1.6742	-0.7392	0.0619	0.0203	0.0036	0.4726	0.1662	0.1638	-10.7983	44.6141	52.4923
19	0.6115	-0.0891	0.1744	1.0163	-0.4301	1.8437	-0.0022	-0.0631	0.159	0.0119	0.0049	-0.0606	-0.3787	0.0362	-0.0027	0.1202	0.0058	0.0081	0.0954	-0.0261	0.1283	1.5499	54.1847	43.7457
20	10.629	-4.307	1.6986	6.0566	-0.6225	5.7902	0.1347	0.1529	-0.1487	-0.413	0.115	0.3931	-0.1417	-0.4392	-0.2497	0.1334	0.0214	-0.0512	0.1613	-0.0035	0.1319	-11.8339	46.2965	32.6487
21	6.2804	0.5987	0.3384	10.2793	0.358	4.4519	-0.0946	0.4268	-0.0526	-0.4519	0.2912	0.2535	-0.086	-0.2908	-0.1966	0.137	-0.0317	-0.0224	0.1485	0.0428	0.0734	35.8597	19.2633	14.5012
22	0.7533	0.3881	0.5421	1.0108	0.7309	2.0789	0.0195	-0.0316	-0.0448	-0.0156	-0.034	0.0785	0.0672	-0.2216	0.0145	0.0188	-0.0025	-0.0125	0.1079	0.015	0.1611	27.2722	13.339	32.8966
23	0.7192	0.5818	0.3287	1.8076	0.4282	1.0122	0.0286	-0.0102	-0.0223	0.0647	0.0253	-0.0499	0.0284	0.0378	-0.0539	0.0569	-0.0007	-0.0092	0.1411	0.014	0.1559	38.9332	17.0387	39.2747
24	2.7766	-0.1755	-0.9102	1.6359	0.1018	2.3313	0.0254	0.0122	0.0676	-0.0054	0.0001	-0.1764	0.2738	0.2443	-0.0255	0.0867	0.0473	-0.0381	0.0734	0.0146	0.1273	44.3176	0.8508	39.2204
25	6.5383	0.2542	0.7542	1.5311	-0.318	0.9188	-0.1588	0.5219	-0.1598	-0.3711	0.0789	-0.1532	0.362	0.3569	0.08	0.2621	0.0693	0.0122	0.1979	0.0166	0.0982	42.9664	-1.1523	24.7601
26	0.7278	0.41	0.4417	1.1801	0.5834	1.4272	-0.0505	0.0399	0.0964	-0.0516	0.0416	0.0613	-0.185	0.0408	0.009	0.0646	-0.0192	-0.0055	0.1175	0.0123	0.1543	36.4693	24.4715	31.3301
27	7.1645	1.7775	1.517	2.1026	0.8933	2.8494	-0.0607	0.2228	0.1394	-0.0737	0.113	-0.2608	-0.1178	0.4632	-0.0522	0.0762	-0.0308	0.0264	0.1732	-0.0313	0.0909	50.8716	17.7232	19.4872
28	0.8251	-1.6249	-0.9956	6.7468	7.9014	13.508	0.3375	0.4194	-0.0768	-0.4939	0.0928	-0.2438	0.7984	0.9345	-0.4303	0.505	0.1775	0.0037	0.4555	-0.1473	0.0594	54.2331	13.0959	25.346
29	1.6169	0.021	1.543	1.068	0.0995	2.9239	-0.0731	0.1541	0.1023	-0.1852	0.0975	-0.1533	-0.2183	0.3656	-0.0244	0.0518	-0.0615	0.0357	0.1415	-0.0134	0.1159	49.084	26.3437	29.7733
30	0.9604	0.2254	-0.0257	1.9798	0.3628	1.476	-0.0415	-0.0012	0.0275	0.0198	0.0437	-0.1684	-0.0245	0.2413	-0.0022	0.0423	-0.0421	-0.0046	0.1605	-0.0171	0.1454	49.6483	27.7769	41.1902
31	0.2105	0.4098	0.4899	2.5945	-0.9438	4.2147	-0.0285	-0.046	0.0776	0.3671	0.0194	0.0441	-0.6398	0.0638	0.009	0.1775	-0.0049	0.0087	0.1485	-0.0779	0.1205	43.8363	28.6416	81.5339
32	1.1767	0.5119	0.3634	1.5089	0.2526	1.8109	0.0041	-0.0565	0.0582	0.0264	0.0242	0.1347	-0.0603	-0.1301	-0.0283	0.0867	0.0075	0.0145	0.1517	0.0106	0.1307	34.8025	19.9549	58.3008
33	1.5368	-0.2532	0.1422	3.593	1.4184	3.4884	-0.1007	-0.0252	0.0058	0.3473	0.1014	0.0018	-0.0518	0.2921	-0.0007	0.1125	-0.0624	0.018	0.1336	-0.0326	0.079	51.1568	27.2783	64.038
34	1.4005	-0.1879	0.9677	5.7914	-0.2826	6.386	-0.0805	0.0687	-0.1683	0.4469	0.3882	-0.3718	0.4408	1.2091	-0.3077	0.1053	0.0873	-0.0243	0.3531	-0.1031	0.0627	59.397	20.3219	60.9947
35	2.5965	-2.8822	-0.6071	12.7809	3.8788	1.2265	0.4734	-0.1305	-0.2765	0.272	-0.1723	-0.8088	0.1844	-0.008	-0.3011	0.4495	0.0459	-0.0836	0.3989	0.0778	0.1719	60.6315	20.9082	74.8553
36	0.9996	0.5632	0.5369	1.3244	0.5836	1.9606	-0.0478	-0.0832	0.1232	0.0919	0.0571	0.0293	-0.2342	0.0113	-0.0093	0.1188	0.007	0.0109	0.1526	-0.0035	0.0981	40.2167	24.5397	70.1236
37	1.5821	-0.2966	0.0749	1.8836	0.131	1.9427	0.0211	-0.1451	-0.0154	0.1704	0.0399	0.1909	0.1966	-0.3061	-0.061	0.111	-0.0433	0.0096	0.2006	0.0402	0.1025	29.6253	11.1766	68.808
38	0.6908	-0.4357	-0.5101	1.8449	3.3061	6.5728	0.0432	-0.1945	-0.1131	0.283	0.1751	-0.1055	0.5803	0.5361	-0.2183	0.1852	0.053	-0.0613	0.2336	0.0381	0.0443	48.1255	6.1382	77.2191
39	0.7074	0.0556	0.2859	0.608	0.8882	2.9316	0.0564	-0.1219	-0.1759	0.1909	-0.0071	0.0785	0.5945	-0.1137	-0.0493	0.1817	-0.0179	-0.0196	0.1	0.0541	0.1039	36.2133	3.5415	65.9632
40	4.3418	-0.2636	-1.625	1.6685	0.3624	2.9314	0.0182	0.0038	-0.2788	0.0168	0.0444	-0.0676	0.4065	0.0958	-0.0627	0.135	0.0234	-0.0473	0.1	0.0214	0.0706	39.0227	5.4982	57.1436

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 29
2	X-RAY DIFFRACTION	2	A	30 - 79
3	X-RAY DIFFRACTION	3	A	80 - 121
4	X-RAY DIFFRACTION	4	A	122 - 132
5	X-RAY DIFFRACTION	5	A	133 - 180
6	X-RAY DIFFRACTION	6	A	181 - 254
7	X-RAY DIFFRACTION	7	A	255 - 278
8	X-RAY DIFFRACTION	8	A	279 - 305
9	X-RAY DIFFRACTION	9	A	306 - 378
10	X-RAY DIFFRACTION	10	A	379 - 384
11	X-RAY DIFFRACTION	11	B	1 - 31
12	X-RAY DIFFRACTION	12	B	32 - 132
13	X-RAY DIFFRACTION	13	B	133 - 155
14	X-RAY DIFFRACTION	14	B	156 - 178
15	X-RAY DIFFRACTION	15	B	179 - 212
16	X-RAY DIFFRACTION	16	B	213 - 260
17	X-RAY DIFFRACTION	17	B	261 - 280
18	X-RAY DIFFRACTION	18	B	281 - 304
19	X-RAY DIFFRACTION	19	B	305 - 374
20	X-RAY DIFFRACTION	20	B	375 - 384
21	X-RAY DIFFRACTION	21	C	1 - 7
22	X-RAY DIFFRACTION	22	C	8 - 55
23	X-RAY DIFFRACTION	23	C	56 - 115
24	X-RAY DIFFRACTION	24	C	116 - 153
25	X-RAY DIFFRACTION	25	C	154 - 178
26	X-RAY DIFFRACTION	26	C	179 - 255
27	X-RAY DIFFRACTION	27	C	256 - 283
28	X-RAY DIFFRACTION	28	C	284 - 301
29	X-RAY DIFFRACTION	29	C	302 - 335
30	X-RAY DIFFRACTION	30	C	336 - 384
31	X-RAY DIFFRACTION	31	D	1 - 30
32	X-RAY DIFFRACTION	32	D	31 - 93
33	X-RAY DIFFRACTION	33	D	94 - 120
34	X-RAY DIFFRACTION	34	D	121 - 155
35	X-RAY DIFFRACTION	35	D	156 - 173
36	X-RAY DIFFRACTION	36	D	174 - 212
37	X-RAY DIFFRACTION	37	D	213 - 255
38	X-RAY DIFFRACTION	38	D	256 - 301
39	X-RAY DIFFRACTION	39	D	302 - 361
40	X-RAY DIFFRACTION	40	D	362 - 384

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