PDB-5e0k: X-ray crystal structure of tryptophan synthase complex from Pyroc...

ID or keywords:

Entry

Database: PDB / ID: 5e0k

Title

X-ray crystal structure of tryptophan synthase complex from Pyrococcus furiosus at 2.76 A

Components

Tryptophan synthase alpha chain
Tryptophan synthase beta chain 1

Keywords

LYASE / Complex / PLP / Enzyme

Function / homology

Function and homology information

tryptophan synthase / tryptophan synthase activity / cytoplasm / cytosol
Similarity search - Function

Biological species

Pyrococcus furiosus (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.76 Å

Authors

Buller, A.R. / Murciano-Calles, J. / Arnold, F.H.

Funding support

United States, 1items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2015
Title: Directed evolution of the tryptophan synthase beta-subunit for stand-alone function recapitulates allosteric activation.
Authors: Buller, A.R. / Brinkmann-Chen, S. / Romney, D.K. / Herger, M. / Murciano-Calles, J. / Arnold, F.H.

History

Deposition	Sep 29, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 11, 2015	Provider: repository / Type: Initial release
Revision 1.1	Feb 3, 2016	Group: Database references
Revision 1.2	Sep 20, 2017	Group: Author supporting evidence / Database references / Derived calculations Category: citation / pdbx_audit_support / pdbx_struct_oper_list Item: _citation.journal_id_CSD / _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3	Dec 25, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5e0k.cif.gz	1.4 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	5e0k_validation.pdf.gz	517.6 KB	Display	wwPDB validaton report
Full document	5e0k_full_validation.pdf.gz	535.6 KB	Display
Data in XML	5e0k_validation.xml.gz	118 KB	Display
Data in CIF	5e0k_validation.cif.gz	162.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e0/5e0k ftp://data.pdbj.org/pub/pdb/validation_reports/e0/5e0k	HTTPS FTP

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Related structure data

Related structure data	5dvzC 5dw0C 5dw3C C: citing same article (ref.)
Similar structure data	1wdw-1 6vnt-1 1wdw-3 3cep-1 1qoq-1 3pr2-1 1wdw-2 5tcg-2 5tcj-2 6xrh-1 2j9x-1 6v82-1 1kfb-1 2clk-1 1qop-1 2clm-1 6u6c-1 2trs-1 4hn4-2 1a5s-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

5dvzC

5dw0C

5dw3C

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 (15)

Deposited unit

A: Tryptophan synthase alpha chain

B: Tryptophan synthase beta chain 1

C: Tryptophan synthase alpha chain

D: Tryptophan synthase beta chain 1

E: Tryptophan synthase alpha chain

F: Tryptophan synthase beta chain 1

G: Tryptophan synthase alpha chain

H: Tryptophan synthase beta chain 1

I: Tryptophan synthase alpha chain

J: Tryptophan synthase beta chain 1

K: Tryptophan synthase alpha chain

L: Tryptophan synthase beta chain 1

hetero molecules

429 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Tryptophan synthase alpha chain

B: Tryptophan synthase beta chain 1

C: Tryptophan synthase alpha chain

D: Tryptophan synthase beta chain 1

hetero molecules

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

2

E: Tryptophan synthase alpha chain

F: Tryptophan synthase beta chain 1

G: Tryptophan synthase alpha chain

H: Tryptophan synthase beta chain 1

hetero molecules

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

3

I: Tryptophan synthase alpha chain

J: Tryptophan synthase beta chain 1

K: Tryptophan synthase alpha chain

L: Tryptophan synthase beta chain 1

hetero molecules

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

Unit cell

Length a, b, c (Å)	87.862, 225.014, 296.241
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 alpha chain Mass: 27535.844 Da / Num. of mol.: 6 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: trpA, PF1705 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: Q8U094, tryptophan synthase
#2: Protein	Tryptophan synthase beta chain 1 Mass: 43885.047 Da / Num. of mol.: 6 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 / References: UniProt: Q8U093, tryptophan synthase
#3: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: PO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 73 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.51 Å³/Da / Density % sol: 65.01 %
Crystal grow	Temperature: 297 K / Method: vapor diffusion, sitting drop / Details: 16-20 % PEG3350 and 0.15-0.2 M Na citrate

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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: PSI PILATUS 6M / Detector: PIXEL / Date: Mar 25, 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: 2.76→40 Å / Num. obs: 150514 / % possible obs: 99.3 % / Redundancy: 6.7 % / Net I/σ(I): 8
Reflection shell	Resolution: 2.76→2.81 Å / Redundancy: 5.3 % / Mean I/σ(I) obs: 0.6 / % possible all: 93.7

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0124	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Resolution: 2.76→39.91 Å / Cor.coef. F_o:F_c: 0.947 / Cor.coef. F_o:F_c free: 0.927 / SU B: 36.59 / SU ML: 0.298 / Cross valid method: THROUGHOUT / ESU R: 0.6 / ESU R Free: 0.302 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23774	7313	4.9 %	RANDOM
R_work	0.20432	-	-	-
obs	0.20594	142144	98.55 %	-

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: 69.078 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.34 Å²	-0 Å²	0 Å²
2-	-	0.18 Å²	-0 Å²
3-	-	-	0.16 Å²

Refinement step

Cycle: LAST / Resolution: 2.76→39.91 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28769	0	30	73	28872

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.019	29374
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	28310
X-RAY DIFFRACTION	r_angle_refined_deg	1.172	1.975	39787
X-RAY DIFFRACTION	r_angle_other_deg	0.886	3	64986
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.543	5	3739
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.124	23.93	1224
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.895	15	4860
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.542	15	162
X-RAY DIFFRACTION	r_chiral_restr	0.061	0.2	4463
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.021	33261
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	6525
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	0.317	2.411	15010
X-RAY DIFFRACTION	r_mcbond_other	0.317	2.411	15009
X-RAY DIFFRACTION	r_mcangle_it	0.584	3.615	18731
X-RAY DIFFRACTION	r_mcangle_other	0.583	3.615	18732
X-RAY DIFFRACTION	r_scbond_it	0.239	2.4	14364
X-RAY DIFFRACTION	r_scbond_other	0.222	2.386	14340
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	0.43	3.581	21021
X-RAY DIFFRACTION	r_long_range_B_refined	2.421	18.601	31476
X-RAY DIFFRACTION	r_long_range_B_other	2.421	18.601	31476
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.76→2.831 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.392	441	-
R_work	0.377	9094	-
obs	-	-	86.14 %

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	3.2331	-0.6603	0.024	0.78	0.0613	0.2913	0.219	-0.3264	0.2724	-0.1128	0.0806	-0.2247	-0.0967	0.2756	-0.2997	0.7465	-0.1223	0.1464	0.4944	-0.2329	0.3764	11.019	-30.151	-15.627
2	2.63	-1.3356	-0.267	1.5105	0.1014	2.5016	-0.1523	-0.357	-0.0303	0.2978	0.2991	-0.0103	0.0718	0.2877	-0.1468	0.6568	-0.009	0.0664	0.5072	-0.0373	0.2822	10.564	-47.382	-12.839
3	2.9912	3.6376	-4.3306	4.4712	-5.4645	8.3967	-1.057	0.5905	-0.2908	-1.2036	0.5306	-0.3984	0.2394	-0.4529	0.5263	1.2291	-0.2453	-0	0.9496	0.1453	0.4429	-2.748	-39.406	-31.422
4	2.3547	-1.3729	0.2079	2.7794	0.7972	0.4694	0.133	-0.0498	-0.0156	-0.4788	-0.0838	0.0865	-0.1795	-0.0421	-0.0492	0.7912	-0.0208	0.1629	0.419	-0.0245	0.3112	-3.38	-33.126	-21.193
5	1.4935	-0.3855	-0.6033	0.6112	-0.0347	1.6753	0.0537	-0.1329	0.1219	0.0959	0.054	-0.1334	-0.0534	0.1315	-0.1076	0.6009	-0.0569	0.0085	0.426	-0.04	0.4683	23.439	-57.767	-43.225
6	1.7309	-0.5773	-0.1386	1.687	-0.8373	4.1977	0.2539	-0.4363	0.6039	0.3257	0.0965	0.1043	-0.6894	0.1757	-0.3504	0.617	-0.0203	0.0772	0.346	-0.1017	0.489	14.417	-43.505	-42.848
7	2.6894	-0.1823	-1.3931	1.1547	0.105	1.6092	0.0469	-0.6757	0.0702	0.1466	0.0612	-0.1654	0.0562	0.5923	-0.108	0.5344	0.0154	-0.0529	0.6286	-0.0595	0.3795	34.13	-60.354	-35.693
8	1.7994	-0.1262	-1.685	0.7168	0.3284	2.147	0.2473	-0.5251	0.3208	0.0589	0.1739	-0.2753	-0.1943	0.555	-0.4212	0.4998	-0.0994	-0.0129	0.5932	-0.1984	0.4742	39.12	-50.483	-36.626
9	4.238	0.7873	-0.8241	1.8045	-0.4473	1.2418	-0.0331	0.056	0.1405	0.078	0.0585	0.173	-0.0155	-0.0593	-0.0254	0.4828	-0.0076	0.0798	0.4	-0.0432	0.5542	54.942	-35.968	-100.362
10	2.4337	0.8714	0.3246	2.1324	-0.9579	3.5445	-0.056	0.1816	-0.0297	-0.3578	0.1487	-0.2047	0.5927	-0.1447	-0.0927	0.5205	-0.0534	0.109	0.4017	-0.1058	0.56	52.267	-52.523	-102.411
11	3.7843	3.4062	2.6622	4.9174	0.2787	4.691	0.1899	-0.3008	-0.3252	0.4002	-0.3448	-0.331	0.2603	-0.065	0.155	0.448	0.0343	0.1959	0.4367	-0.0172	0.6905	68.547	-52.946	-92.458
12	2.361	1.2408	-0.9333	2.3571	0.0488	1.4823	0.0891	0.0057	0.1321	0.047	-0.1313	-0.1721	-0.1173	0.271	0.0421	0.4897	-0.0162	0.0928	0.4795	-0.0397	0.522	68.512	-35.885	-94.968
13	1.4579	0.3246	-0.5534	0.7455	0.0477	1.2754	0.0528	-0.0949	0.0037	-0.0324	0.0254	-0.196	0.1547	0.1527	-0.0781	0.5567	0.0354	0.0376	0.3641	-0.0413	0.5565	41.158	-63.85	-70.376
14	3.6465	0.4002	-1.0339	5.0975	-0.2414	2.5579	0.2362	0.1753	0.8171	-0.1987	0.0316	0.1859	-0.5018	0.0384	-0.2678	0.4058	-0.0178	0.1001	0.4272	-0.0509	0.6412	47.286	-45.076	-68.93
15	1.0811	0.2665	-0.2997	0.9158	-0.3947	0.8954	0.0458	0.0685	0.0492	-0.0828	0.0381	-0.0945	0.0397	-0.0057	-0.084	0.5342	-0.0101	0.0657	0.4008	-0.0619	0.5367	34.432	-58.694	-80.251
16	3.3705	0.8079	-0.0383	2.7977	0.818	2.5039	0.0958	0.0072	0.3106	-0.0798	-0.0369	0.1894	-0.2693	-0.0847	-0.0589	0.5793	0.0413	0.0354	0.438	0.0086	0.502	20.364	-53.486	-68.503
17	2.9745	0.043	-0.7169	2.4912	-1.0835	2.4259	0.1282	0.0998	0.195	0.5566	-0.1404	-0.2225	-0.1508	0.0418	0.0122	0.7015	0.0137	0.0446	0.3541	0.0933	0.3945	58.765	33.179	-42.299
18	0.4656	-0.0676	-0.0032	2.825	-1.8259	2.4815	0.1561	0.0896	0.0832	-0.1732	0.012	0.1245	0.1946	-0.0893	-0.1681	0.6826	0.0069	0.0157	0.3569	0.0644	0.3467	56.129	23.378	-48.645
19	2.7133	-0.0251	1.4809	4.0901	-0.2922	4.6278	0.1415	-0.2676	0.1412	0.4949	-0.3216	-0.6942	0.4624	0.252	0.1802	0.5877	0.0315	0.108	0.4256	0.2455	0.5088	75.395	24.274	-43.385
20	6.2592	-0.8411	-1.3271	2.0889	-0.3352	2.8001	0.0571	-0.1699	0.0999	0.3597	-0.2841	-0.0757	-0.577	0.1823	0.227	0.723	-0.0568	-0.029	0.3343	0.0544	0.4285	65.428	37.846	-35.93
21	0.6885	0.2871	-0.038	1.2864	-0.5346	1.531	0.0214	0.1655	0.1012	-0.2563	-0.0169	-0.0232	0.3681	0.0779	-0.0045	0.83	0.0016	0.0288	0.3608	0.0298	0.3356	57.409	-9.357	-31.29
22	1.1973	-0.2442	0.134	3.0544	-0.5949	4.0261	0.1335	0.0495	0.5993	0.1511	0.013	0.3129	-0.4373	-0.3656	-0.1464	0.6393	-0.0305	0.0959	0.3414	0.0579	0.5319	60.514	6.883	-21.539
23	1.1969	0.5432	-0.5204	2.155	-0.9222	1.4019	-0.0479	0.2154	0.2705	-0.3499	0.1932	0.2378	0.3412	-0.2752	-0.1453	0.7941	-0.132	-0.0539	0.379	0.076	0.298	46.144	-3.348	-36.253
24	2.4886	1.0459	-1.1477	0.5046	-0.7341	2.9721	0.0171	0.0976	0.2035	-0.0796	0.2045	0.1877	0.0783	-0.5559	-0.2216	0.7818	-0.1533	-0.0964	0.4332	0.1455	0.4388	36.1	-8.973	-25.162
25	2.0902	1.4256	0.1379	2.9993	0.0836	1.8594	0.0489	0.009	0.0079	-0.2294	-0.174	0.3028	-0.0134	-0.3296	0.1251	0.571	-0.0314	0.02	0.4217	-0.0094	0.4571	31.872	-19.7	31.771
26	0.6305	-0.61	-0.5205	2.2753	0.721	0.8761	-0.0559	-0.1342	0.137	0.1346	-0.0187	0.1986	0.1018	0.1259	0.0746	0.6058	-0.1003	-0.0094	0.4214	-0.0195	0.4382	41.808	-25.83	34.699
27	4.8545	0.4546	0.7988	1.9168	0.5931	3.1377	-0.0296	0.4426	-0.1033	-0.2807	-0.2097	0.3811	0.4114	-0.2851	0.2393	0.6625	-0.1539	-0.015	0.4339	-0.0062	0.4241	29.962	-37.931	24.076
28	3.4637	3.5541	0.5119	8.1704	0.4494	1.4525	-0.0179	-0.27	0.037	0.089	-0.0951	0.7003	-0.1775	-0.6952	0.113	0.4418	-0.0193	-0.0058	0.6047	-0.0418	0.5114	19.661	-19.558	30.924
29	1.2709	-0.1677	-0.3695	0.7921	-0.3985	1.2712	0.0006	-0.0606	-0.0281	-0.3251	0.036	0.0945	0.286	-0.0894	-0.0366	0.8292	-0.1025	-0.0211	0.354	-0.0244	0.3581	48.666	-27.916	-5.353
30	0.5705	-1.0432	0.3122	2.8148	-0.5821	2.8813	0.022	-0.1811	0.26	0.1637	0.1839	-0.0853	-0.112	-0.3161	-0.2059	0.6464	-0.1274	-0.0423	0.4289	0.0285	0.417	36.633	-15.885	2.367
31	1.4339	0.1716	-0.8869	1.0788	-0.4948	1.1227	0.0623	-0.2843	0.1231	-0.0136	0.0078	-0.0259	-0.0088	0.1701	-0.0701	0.6767	-0.0762	0.0151	0.4611	-0.0156	0.3498	59.691	-21.92	3.594
32	3.4736	-0.5266	-0.4716	3.959	-0.6432	0.8326	-0.0663	-0.457	0.295	0.2709	0.258	-0.041	-0.1603	0.0243	-0.1918	0.7165	-0.0499	0.0525	0.507	-0.0996	0.2669	64.89	-13.069	-4.933
33	3.6766	-0.6412	-1.0953	2.3578	0.1888	1.2104	0.132	0.0106	0.0437	-0.1308	-0.1353	-0.4847	0.0429	0.0287	0.0033	0.4927	0.0262	-0.0338	0.3445	-0.0197	0.6106	5.521	27.517	-80.468
34	1.4391	0.0661	0.3456	2.934	0.8736	0.7981	0.013	-0.1861	0.2265	0.4229	0.0651	-0.5076	0.0331	0.1526	-0.0781	0.5572	0.0684	-0.1018	0.3592	-0.1093	0.5537	5.966	20.886	-68.03
35	1.947	0.5345	-0.1038	6.0005	-1.6219	3.595	0.0209	0.2437	-0.1143	-0.2464	0.053	0.0945	0.3692	-0.0032	-0.074	0.5252	0.1434	0.0618	0.4009	-0.038	0.5225	-12.034	16.406	-76.412
36	3.9133	-0.1236	-1.3746	3.2486	-0.5465	2.8145	-0.0517	0.221	0.1226	-0.152	-0.0463	-0.2114	-0.1357	-0.0164	0.098	0.5674	0.0413	0.0033	0.3529	-0.0146	0.5474	-6.293	30.246	-83.599
37	1.0928	-0.5954	-0.2261	1.5063	0.6075	0.8209	-0.0598	-0.0292	-0.0155	0.2014	0.0282	-0.0041	0.0082	-0.0115	0.0316	0.5614	0.0057	0.0213	0.43	0.069	0.5032	6.804	-13.996	-84.508
38	1.2746	2.2517	-0.0232	5.7098	1.1062	1.8771	0.0203	0.0082	-0.0371	-0.0648	-0.1178	-0.2926	-0.1379	0.2787	0.0976	0.4532	0.039	-0.0336	0.4972	0.0576	0.5004	6.857	-0.13	-98.676
39	1.8591	-1.1917	-0.0282	2.4567	0.5986	0.4207	-0.1167	-0.073	0.1971	0.238	0.1326	-0.2702	0.0932	0.0745	-0.0159	0.5617	0.0744	-0.0371	0.4445	0.0544	0.4725	13.312	-8.205	-80.522
40	1.3759	-0.6687	-0.5891	2.0151	1.0409	1.6708	-0.0701	-0.0705	0.2941	0.0439	0.1699	-0.5082	-0.0468	0.1285	-0.0999	0.4417	0.0544	-0.0838	0.441	-0.0117	0.6955	25.659	-8.473	-85.611
41	3.2596	0.0109	-1.2109	1.4965	-0.1494	0.4823	0.5695	1.0723	0.4278	-0.4665	-0.3743	-0.4279	-0.2518	-0.2783	-0.1952	0.7803	0.1991	0.5222	1.1693	0.0655	0.3807	36.087	-31.814	-146.688
42	5.8723	-0.0918	0.3987	3.0894	-0.7515	3.0334	-0.1052	0.6975	-0.6599	-0.9695	0.0192	-0.5608	0.0925	-0.1028	0.086	0.6633	0.1113	0.3144	0.7333	-0.3061	0.342	29.823	-46.594	-138.464
43	9.373	-0.3437	4.0398	1.8898	-0.3777	1.7723	0.1924	0.9092	-0.6399	0.356	-0.0689	-0.9031	0.0766	0.402	-0.1235	0.559	0.1119	0.2852	1.0099	0.0136	0.9731	49.957	-42.087	-133.393
44	1.2697	1.0437	-1.0034	0.8605	-0.8359	0.9043	-0.1325	0.2304	-0.1743	-0.0653	0.2119	-0.1001	-0.1582	-0.0403	-0.0794	0.8323	0.0708	0.7794	1.1485	0.2312	0.7597	48.015	-25.422	-145.357
45	1.6662	-0.4897	0.0542	1.5461	0.3005	0.7287	-0.043	0.2544	-0.1598	-0.1109	0.0044	-0.1421	0.0414	0.1322	0.0387	0.5302	-0.0187	0.0866	0.4738	0.0264	0.5037	18.305	-34.867	-107.421
46	2.8018	0.0706	-0.1199	2.4618	-0.0346	6.2013	0.0554	0.469	0.419	-0.501	0.17	-0.0458	-0.3381	0.0051	-0.2255	0.4134	0.0046	0.1112	0.4731	0.1037	0.5726	29.486	-19.599	-112.44
47	0.766	-1.9745	-2.7196	5.1508	7.0827	9.7433	0.2791	0.1901	0.0002	-0.812	-0.2943	-0.011	-1.0805	-0.4295	0.0151	0.7539	-0.1287	0.0182	0.7722	0.202	0.6589	30.596	-23.734	-125.049
48	1.5296	-0.2481	-0.299	0.9689	0.0929	0.6236	-0.0424	0.4259	-0.0619	-0.3326	-0.0043	-0.023	-0.0806	-0.0156	0.0467	0.5446	-0.0149	0.0581	0.5126	-0.0232	0.4054	9.357	-29.278	-116.804

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 86
2	X-RAY DIFFRACTION	2	A	87 - 162
3	X-RAY DIFFRACTION	3	A	163 - 176
4	X-RAY DIFFRACTION	4	A	177 - 248
5	X-RAY DIFFRACTION	5	B	1 - 139
6	X-RAY DIFFRACTION	6	B	140 - 180
7	X-RAY DIFFRACTION	7	B	181 - 267
8	X-RAY DIFFRACTION	8	B	268 - 385
9	X-RAY DIFFRACTION	9	C	1 - 86
10	X-RAY DIFFRACTION	10	C	87 - 144
11	X-RAY DIFFRACTION	11	C	145 - 187
12	X-RAY DIFFRACTION	12	C	188 - 248
13	X-RAY DIFFRACTION	13	D	1 - 101
14	X-RAY DIFFRACTION	14	D	102 - 170
15	X-RAY DIFFRACTION	15	D	171 - 323
16	X-RAY DIFFRACTION	16	D	324 - 385
17	X-RAY DIFFRACTION	17	E	1 - 47
18	X-RAY DIFFRACTION	18	E	48 - 151
19	X-RAY DIFFRACTION	19	E	152 - 209
20	X-RAY DIFFRACTION	20	E	210 - 247
21	X-RAY DIFFRACTION	21	F	1 - 102
22	X-RAY DIFFRACTION	22	F	103 - 179
23	X-RAY DIFFRACTION	23	F	180 - 313
24	X-RAY DIFFRACTION	24	F	314 - 385
25	X-RAY DIFFRACTION	25	G	1 - 58
26	X-RAY DIFFRACTION	26	G	59 - 118
27	X-RAY DIFFRACTION	27	G	119 - 196
28	X-RAY DIFFRACTION	28	G	197 - 248
29	X-RAY DIFFRACTION	29	H	1 - 102
30	X-RAY DIFFRACTION	30	H	103 - 183
31	X-RAY DIFFRACTION	31	H	184 - 355
32	X-RAY DIFFRACTION	32	H	356 - 385
33	X-RAY DIFFRACTION	33	I	1 - 62
34	X-RAY DIFFRACTION	34	I	63 - 145
35	X-RAY DIFFRACTION	35	I	146 - 187
36	X-RAY DIFFRACTION	36	I	188 - 248
37	X-RAY DIFFRACTION	37	J	1 - 100
38	X-RAY DIFFRACTION	38	J	101 - 163
39	X-RAY DIFFRACTION	39	J	164 - 279
40	X-RAY DIFFRACTION	40	J	280 - 385
41	X-RAY DIFFRACTION	41	K	1 - 84
42	X-RAY DIFFRACTION	42	K	85 - 157
43	X-RAY DIFFRACTION	43	K	158 - 217
44	X-RAY DIFFRACTION	44	K	218 - 248
45	X-RAY DIFFRACTION	45	L	1 - 102
46	X-RAY DIFFRACTION	46	L	103 - 157
47	X-RAY DIFFRACTION	47	L	158 - 169
48	X-RAY DIFFRACTION	48	L	170 - 385

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