PDB-7rnq: Holo structure of engineered TrpB, 2B9-H275E, from Pyrococcus fur...

ID or keywords:

Entry

Database: PDB / ID: 7rnq

Title

Holo structure of engineered TrpB, 2B9-H275E, from Pyrococcus furiosus in the extended-open conformation

Components

Tryptophan synthase beta chain 1

Keywords

BIOSYNTHETIC PROTEIN / PLP / tryptophan synthase / directed evolution

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: 2.102 Å

Authors

Higgins, P.M. / Buller, A.R.

Funding support

United States, 1items

Citation

Journal: Nat Commun / Year: 2022
Title: Substrate multiplexed protein engineering facilitates promiscuous biocatalytic synthesis.
Authors: McDonald, A.D. / Higgins, P.M. / Buller, A.R.

History

Deposition	Jul 29, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 3, 2022	Provider: repository / Type: Initial release
Revision 1.1	Feb 15, 2023	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Oct 25, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.3	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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PDBx/mmCIF format	7rnq.cif.gz	557.1 KB	Display	PDBx/mmCIF format
PDB format	pdb7rnq.ent.gz	443.5 KB	Display	PDB format
PDBx/mmJSON format	7rnq.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	7rnq_validation.pdf.gz	478.2 KB	Display	wwPDB validaton report
Full document	7rnq_full_validation.pdf.gz	492.9 KB	Display
Data in XML	7rnq_validation.xml.gz	53.8 KB	Display
Data in CIF	7rnq_validation.cif.gz	74.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rn/7rnq ftp://data.pdbj.org/pub/pdb/validation_reports/rn/7rnq	HTTPS FTP

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Related structure data

Related structure data	7rnpC 7rofC 6am7S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	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)	57.013, 82.683, 322.558
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Tryptophan synthase beta chain 1 Mass: 43609.688 Da / Num. of mol.: 4 / Mutation: H275E Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pyrococcus furiosus (archaea) / Gene: trpB1, PF1706 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q8U093, tryptophan synthase
#2: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO₄
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 272 / Source method: isolated from a natural source / Formula: H₂O
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: 2.24 Å³/Da / Density % sol: 44.97 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.85 / Details: 13-21% PEG3350, 0.1 M HEPES pH 7.85

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.97618 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Mar 10, 2021
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97618 Å / Relative weight: 1
Reflection	Resolution: 2.1→41 Å / Num. obs: 89740 / % possible obs: 99.5 % / Redundancy: 13.4 % / CC_1/2: 0.995 / R_pim(I) all: 0.065 / Net I/σ(I): 11.7
Reflection shell	Resolution: 2.1→2.14 Å / Redundancy: 12.7 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 54391 / CC_1/2: 0.818 / R_pim(I) all: 0.684 / % possible all: 93.6

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0257	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6AM7

6am7

Resolution: 2.102→40.003 Å / Cor.coef. F_o:F_c: 0.954 / Cor.coef. F_o:F_c free: 0.937 / SU B: 14.515 / SU ML: 0.179 / Cross valid method: FREE R-VALUE / ESU R: 0.254 / ESU R Free: 0.197
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2478	4501	5.021 %
R_work	0.2139	85150	-
all	0.216	-	-
obs	-	89651	99.469 %

Solvent computation

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

Displacement parameters

B_iso mean: 45.609 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.379 Å²	0 Å²	0 Å²
2-	-	0.651 Å²	-0 Å²
3-	-	-	-2.03 Å²

Refinement step

Cycle: LAST / Resolution: 2.102→40.003 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11387	0	24	272	11683

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.002	0.013	11695
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	10717
X-RAY DIFFRACTION	r_angle_refined_deg	1.165	1.632	15909
X-RAY DIFFRACTION	r_angle_other_deg	1.137	1.571	24681
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.897	5	1548
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.33	22.66	515
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.332	15	1760
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.624	15	53
X-RAY DIFFRACTION	r_chiral_restr	0.038	0.2	1513
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	13414
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2405
X-RAY DIFFRACTION	r_nbd_refined	0.166	0.2	2143
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.17	0.2	10057
X-RAY DIFFRACTION	r_nbtor_refined	0.147	0.2	5643
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.074	0.2	4835
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.117	0.2	428
X-RAY DIFFRACTION	r_metal_ion_refined	0.138	0.2	4
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.173	0.2	13
X-RAY DIFFRACTION	r_nbd_other	0.218	0.2	54
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.173	0.2	7
X-RAY DIFFRACTION	r_mcbond_it	0.197	1.866	6165
X-RAY DIFFRACTION	r_mcbond_other	0.197	1.866	6163
X-RAY DIFFRACTION	r_mcangle_it	0.349	2.797	7701
X-RAY DIFFRACTION	r_mcangle_other	0.349	2.797	7701
X-RAY DIFFRACTION	r_scbond_it	0.193	1.896	5530
X-RAY DIFFRACTION	r_scbond_other	0.187	1.88	5515
X-RAY DIFFRACTION	r_scangle_it	0.329	2.836	8201
X-RAY DIFFRACTION	r_scangle_other	0.323	2.812	8178
X-RAY DIFFRACTION	r_lrange_it	3.828	22.393	12588
X-RAY DIFFRACTION	r_lrange_other	3.797	22.228	12537

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WR_factor R_work
2.102-2.156	0.362	319	0.32	5906	0.323	6520	0.754	0.77	95.4755	0.301
2.156-2.215	0.31	351	0.302	6044	0.303	6403	0.811	0.818	99.8751	0.279
2.215-2.279	0.289	308	0.269	5959	0.27	6273	0.859	0.864	99.9044	0.241
2.279-2.349	0.307	291	0.255	5703	0.258	5994	0.857	0.872	100	0.225
2.349-2.426	0.271	266	0.247	5613	0.248	5886	0.881	0.886	99.8811	0.221
2.426-2.511	0.275	267	0.246	5382	0.247	5697	0.881	0.893	99.1575	0.22
2.511-2.605	0.292	267	0.237	5232	0.24	5503	0.879	0.91	99.9273	0.212
2.605-2.711	0.291	273	0.233	5032	0.236	5305	0.883	0.917	100	0.21
2.711-2.831	0.262	241	0.234	4806	0.236	5052	0.91	0.92	99.901	0.212
2.831-2.968	0.293	246	0.243	4632	0.246	4883	0.895	0.913	99.8976	0.224
2.968-3.128	0.264	244	0.244	4390	0.245	4637	0.907	0.908	99.9353	0.228
3.128-3.316	0.267	239	0.233	4159	0.235	4402	0.911	0.923	99.9091	0.222
3.316-3.543	0.25	195	0.214	3956	0.215	4151	0.921	0.935	100	0.207
3.543-3.825	0.235	206	0.198	3683	0.2	3892	0.933	0.948	99.9229	0.196
3.825-4.186	0.203	152	0.173	3443	0.174	3599	0.953	0.962	99.8889	0.175
4.186-4.674	0.2	177	0.157	3063	0.159	3259	0.961	0.97	99.417	0.165
4.674-5.385	0.193	148	0.17	2723	0.172	2906	0.963	0.965	98.7956	0.179
5.385-6.565	0.274	144	0.199	2369	0.203	2514	0.928	0.942	99.9602	0.205
6.565-9.162	0.206	93	0.178	1912	0.18	2005	0.958	0.962	100	0.191
9.162-40.003	0.188	74	0.202	1143	0.201	1225	0.965	0.962	99.3469	0.222

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	1.3232	-0.1404	0.3365	1.2397	-0.7003	3.9373	0.0747	-0.3746	0.0178	0.517	-0.0096	-0.189	-0.373	0.3367	-0.0651	0.4282	-0.0029	-0.037	0.218	-0.0587	0.1435	0.3644	6.3239	-44.1328
2	3.7517	-1.578	1.5649	3.1423	-0.6898	2.9106	-0.0601	-0.2752	0.1019	0.3458	0.0739	0.1664	-0.2316	-0.3359	-0.0137	0.3003	0.0474	0.0719	0.224	-0.0148	0.03	-11.0154	7.4103	-54.4797
3	3.4572	0.1643	-0.1032	4.1529	0.9901	6.278	0.061	-0.2874	-0.1716	0.6201	-0.1248	0.3918	0.5203	-0.5599	0.0638	0.4219	-0.0179	-0.0202	0.2438	0.041	0.1397	-5.3199	-11.111	-51.4046
4	6.4243	-0.4789	-2.9341	3.6568	0.733	1.7353	-0.5645	-0.4418	-0.7076	0.7636	0.0546	0.4815	0.6236	-0.2047	0.5099	0.9837	-0.1532	0.0861	0.7736	0.017	0.3012	-5.442	-15.1387	-38.6119
5	2.3518	-0.7929	1.0478	2.0281	-0.1937	2.889	0.0045	-0.2631	0.1128	0.4997	-0.0067	0.0196	-0.3438	-0.266	0.0022	0.4985	0.0811	0.0469	0.2868	-0.05	0.0195	-7.8789	9.6482	-45.7984
6	6.0748	1.6851	-0.9066	4.4655	-2.5822	2.991	-0.0978	-0.4861	0.3338	0.7739	0.0058	-0.0196	-0.4174	-0.6175	0.0919	0.5852	0.1467	0.1268	0.4967	-0.0729	0.0994	-17.3996	15.1761	-42.9532
7	9.9948	1.8371	3.8172	0.4577	0.7225	1.5573	0.1707	-0.5174	-0.0656	0.2037	-0.1134	0.1677	0.1558	-0.4339	-0.0572	0.6425	-0.0223	0.1319	0.6802	0.083	0.3368	-22.5362	1.3053	-33.0002
8	4.7371	1.2371	-3.0659	0.3318	-0.7935	2.1244	-0.0773	-0.39	-0.229	0.0446	-0.0915	-0.0122	0.1877	-0.0935	0.1688	1.0792	-0.0648	0.182	0.9818	0.0936	0.3253	-20.2885	-2.4645	-34.397
9	0.9341	-0.0557	1.2924	1.0609	0.8588	5.1415	0.0427	-0.3924	0.1265	0.4265	-0.0464	0.3541	-0.0636	-0.896	0.0038	0.4398	0.0924	0.2109	0.5827	0.0113	0.2533	-23.0373	7.7246	-46.9285
10	4.2708	-0.5853	0.4147	3.5786	0.0143	2.2415	0.0722	-0.2568	-0.1084	0.1981	0.0128	0.4355	-0.166	-0.6418	-0.085	0.3417	0.1042	0.1268	0.5048	0.0209	0.1143	-23.7293	7.6456	-55.1175
11	1.5547	-0.5406	0.254	1.9674	0.3905	3.8075	-0.0052	0.1683	0.2282	-0.3892	-0.1025	0.3058	-0.671	-0.3188	0.1077	0.2473	0.1189	-0.0219	0.1934	0.0225	0.1812	-17.7496	11.697	-86.1209
12	4.822	-1.3649	0.4664	2.518	-0.0218	2.2411	-0.0069	-0.1203	-0.0486	0.2045	0.0272	-0.166	-0.0959	-0.0336	-0.0203	0.128	0.0268	0.0208	0.019	0.0026	0.0407	-2.5098	1.5489	-70.5866
13	4.653	-1.118	0.3311	8.6517	0.1055	4.5916	0.0133	0.1526	-0.056	-0.1759	0.1254	0.5144	-0.0949	-0.7628	-0.1387	0.1871	0.0952	-0.0322	0.4108	-0.0116	0.2657	-26.7582	7.2571	-80.6678
14	3.7419	-5.2445	2.9806	11.6301	1.7413	10.5819	-0.0768	-0.1299	-0.015	0.2341	0.1	-0.0091	0.122	-0.1419	-0.0232	0.1493	-0.0276	0.0464	0.2889	0.0546	0.2653	-21.5801	1.1784	-73.4293
15	2.796	-1.0661	1.2142	4.0511	1.5031	5.3948	0.0768	-0.1417	-0.3505	-0.0715	0.3909	0.4073	0.6237	-0.7503	-0.4677	0.2153	-0.0891	-0.0293	0.4574	0.0313	0.3734	-26.9394	-3.6973	-72.4582
16	4.1224	0.2383	0.7885	1.289	-2.0844	4.4112	0.0813	0.0181	-0.4224	-0.5062	0.3739	0.5002	0.9388	-1.2053	-0.4552	0.3965	-0.1274	-0.127	0.7391	-0.1543	0.7053	-30.4582	-2.9664	-82.6493
17	1.2709	0.0317	0.0372	2.4591	0.261	1.8223	0.0806	0.1346	-0.0039	-0.2455	-0.0529	-0.1555	-0.1223	-0.0504	-0.0277	0.1375	0.0685	0.0319	0.0636	0.0125	0.0124	-3.8927	1.5766	-83.3542
18	0.7194	-0.8599	0.4181	8.9095	-1.3682	2.2142	0.0058	0.1113	-0.4714	-0.5953	-0.0161	0.4479	0.454	-0.4325	0.0103	0.3878	0.0069	-0.0114	0.3664	-0.1214	0.3869	-12.6883	-11.3007	-96.2251
19	1.6503	0.0508	0.3466	2.4366	0.0279	3.2294	0.0994	0.0268	-0.1996	-0.0545	-0.0582	-0.1595	0.2075	0.0478	-0.0412	0.122	0.0513	0.0023	0.0331	-0.0119	0.0847	-1.5695	-7.7567	-77.6301
20	3.0668	-4.9846	1.0756	9.0188	-2.8804	1.8602	-0.0899	-0.0729	-0.2203	-0.0102	0.0646	0.1386	0.2433	0.0692	0.0253	0.3664	-0.0022	0.003	0.3583	0.0005	0.4654	-8.9387	-23.0943	-66.8476
21	1.1451	0.0128	-0.0358	1.0968	0.0679	3.6309	-0.1083	0.357	0.1593	-0.2905	0.1354	-0.4055	-0.0602	0.7697	-0.0271	0.3358	-0.0853	0.0099	0.4275	0.008	0.2238	28.9033	42.1527	-39.9037
22	2.338	1.68	-0.7831	4.1165	-0.596	2.9402	-0.1456	0.0847	0.0707	0.0447	0.1612	0.0876	0.0732	-0.1384	-0.0156	0.2492	0.0031	-0.0267	0.2601	0.0239	0.0555	17.7361	38.2647	-27.4796
23	6.9029	-1.406	3.0424	4.2092	-1.6758	5.7714	-0.0294	-0.0417	-0.018	0.0113	0.0061	0.3423	-0.4209	-0.1829	0.0233	0.4303	-0.016	-0.0466	0.2233	0.018	0.2357	18.0012	55.5441	-28.4382
24	3.4054	-1.3174	0.1878	1.5618	-1.1679	4.2327	0.0292	0.295	0.0728	-0.1204	-0.112	0.3057	-0.2991	-0.4083	0.0828	0.5511	0.0111	-0.1048	0.3045	-0.0014	0.2887	14.7789	58.7072	-32.4615
25	2.1649	1.1999	-0.4835	1.7	0.2551	2.7827	-0.1239	0.1723	0.2225	-0.0533	0.1168	-0.1249	-0.1399	0.1965	0.0071	0.2774	-0.0507	-0.0238	0.3287	0.0186	0.0966	23.4779	42.1436	-38.2768
26	2.7037	-0.0632	-0.5878	3.6594	-0.1556	4.59	-0.1599	0.3483	-0.2584	-0.0835	0.1451	0.1038	0.6998	-0.2185	0.0147	0.3592	-0.1232	0.0059	0.3331	-0.0246	0.0616	13.2455	26.8279	-36.3406
27	10.0397	-0.225	-6.6657	0.3934	0.2445	4.7194	-0.0963	0.4602	0.3253	-0.1018	0.1514	0.4156	-0.0869	-0.631	-0.0551	0.4403	0.0271	-0.1296	0.6047	0.1108	0.483	4.5179	42.2063	-46.871
28	1.6939	-0.7595	3.8274	2.4575	-3.1552	9.7615	-0.244	0.2087	0.1518	-0.1755	-0.0155	0.0229	-0.497	0.1476	0.2594	0.5042	0.11	0.0108	0.6292	0.0889	0.4895	2.3229	46.9436	-41.3075
29	1.5174	0.2709	-1.1327	1.2102	-0.128	4.869	-0.0649	0.2083	-0.151	-0.0454	0.0554	0.4115	0.4249	-0.732	0.0095	0.318	-0.1129	-0.0197	0.4394	0.0379	0.1974	5.6849	31.0946	-32.5274
30	12.9222	1.4892	2.5156	5.0796	1.2006	1.0356	0.3129	-0.0344	0.8304	-0.0959	-0.3441	0.33	-0.0484	-0.5055	0.0312	0.4008	0.0379	0.0531	0.5648	0.0879	0.5039	0.9429	45.4089	-21.1122
31	1.6129	2.6057	0.0196	4.2722	-0.0924	1.3634	0.6287	-0.3063	0.1098	1.097	-0.2985	0.209	0.6954	-0.7249	-0.3302	0.9842	-0.1349	-0.0152	0.8186	0.1506	0.2563	13.4509	27.7453	14.1598
32	3.1945	1.0373	0.4943	2.7123	-0.1559	1.9597	0.1224	-0.0952	-0.0818	0.253	-0.1323	-0.2477	0.089	0.1191	0.0098	0.3732	0.0187	-0.0523	0.2811	0.0234	0.0363	23.4076	34.507	-10.2777
33	3.1684	-0.3996	1.0835	3.5557	-1.0049	5.4972	0.183	-0.2736	0.185	0.3576	-0.3342	0.1033	-0.024	-0.2858	0.1513	0.4892	-0.1033	0.1007	0.4101	0.01	0.1814	4.4847	30.865	-3.0047
34	5.3233	-3.5317	-1.2507	4.6936	4.0995	5.4402	-0.3112	-0.2553	0.6591	0.1367	0.0204	0.1647	-0.5817	-0.3513	0.2908	0.75	0.0692	0.2448	0.6027	0.0194	0.5299	-0.9217	43.3421	-6.4319
35	0.2144	0.1039	0.4329	0.0722	0.2619	1.0113	-0.0255	0.0148	0.1501	0.0065	-0.0632	0.0043	-0.0001	-0.0651	0.0887	0.531	-0.0122	0.0236	0.4918	-0.0051	0.5072	0.2025	42.1099	8.0997
36	0.0185	-0.0136	0.0614	0.1421	0.3326	1.5548	-0.0695	-0.0821	-0.0335	0.2214	-0.1051	0.1416	0.2344	-0.4568	0.1746	0.9475	-0.1885	0.1461	0.6904	0.0189	0.1935	9.9131	30.503	6.8242
37	1.2879	1.0887	0.1254	2.493	-0.5444	4.4481	0.1397	-0.2013	-0.1661	0.3994	-0.1973	-0.4162	0.1805	0.6575	0.0575	0.469	0.0125	-0.1408	0.3759	0.0505	0.1296	31.1157	37.3485	-1.3395
38	0.1591	-0.7737	0.6142	6.4391	-2.2824	4.6576	-0.0745	-0.1515	0.1331	0.7001	-0.1268	-0.2018	-0.4989	-0.6418	0.2013	0.791	0.0385	0.0498	0.7027	-0.1571	0.3625	17.1652	49.8046	10.64
39	1.091	0.1177	0.4878	0.9388	-1.2514	5.1831	0.0345	-0.1914	0.2859	0.4732	-0.1072	-0.1264	-0.5074	0.2416	0.0727	0.5373	-0.0336	-0.0751	0.312	-0.0212	0.1577	25.676	48.6104	-0.8148
40	6.1603	-0.1634	0.1209	2.7227	-0.6365	3.1066	-0.0462	-0.2352	0.7197	0.3113	0.0351	-0.1838	-0.4166	0.2845	0.0111	0.4979	-0.0295	-0.0767	0.3237	-0.0205	0.1676	27.0678	50.4364	-7.9279

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	1 - 55
2	X-RAY DIFFRACTION	2	ALL	A	56 - 99
3	X-RAY DIFFRACTION	3	ALL	A	100 - 150
4	X-RAY DIFFRACTION	4	ALL	A	151 - 174
5	X-RAY DIFFRACTION	5	ALL	A	175 - 236
6	X-RAY DIFFRACTION	6	ALL	A	237 - 256
7	X-RAY DIFFRACTION	7	ALL	A	257 - 275
8	X-RAY DIFFRACTION	8	ALL	A	276 - 299
9	X-RAY DIFFRACTION	9	ALL	A	300 - 357
10	X-RAY DIFFRACTION	10	ALL	A	358 - 385
11	X-RAY DIFFRACTION	11	ALL	B	1 - 49
12	X-RAY DIFFRACTION	12	ALL	B	50 - 91
13	X-RAY DIFFRACTION	13	ALL	B	92 - 108
14	X-RAY DIFFRACTION	14	ALL	B	109 - 118
15	X-RAY DIFFRACTION	15	ALL	B	119 - 145
16	X-RAY DIFFRACTION	16	ALL	B	146 - 180
17	X-RAY DIFFRACTION	17	ALL	B	181 - 266
18	X-RAY DIFFRACTION	18	ALL	B	267 - 290
19	X-RAY DIFFRACTION	19	ALL	B	291 - 380
20	X-RAY DIFFRACTION	20	ALL	B	381 - 389
21	X-RAY DIFFRACTION	21	ALL	C	1 - 50
22	X-RAY DIFFRACTION	22	ALL	C	51 - 115
23	X-RAY DIFFRACTION	23	ALL	C	116 - 140
24	X-RAY DIFFRACTION	24	ALL	C	141 - 169
25	X-RAY DIFFRACTION	25	ALL	C	170 - 212
26	X-RAY DIFFRACTION	26	ALL	C	213 - 254
27	X-RAY DIFFRACTION	27	ALL	C	255 - 282
28	X-RAY DIFFRACTION	28	ALL	C	283 - 301
29	X-RAY DIFFRACTION	29	ALL	C	302 - 374
30	X-RAY DIFFRACTION	30	ALL	C	375 - 385
31	X-RAY DIFFRACTION	31	ALL	D	1 - 28
32	X-RAY DIFFRACTION	32	ALL	D	29 - 91
33	X-RAY DIFFRACTION	33	ALL	D	92 - 128
34	X-RAY DIFFRACTION	34	ALL	D	129 - 155
35	X-RAY DIFFRACTION	35	ALL	D	156 - 171
36	X-RAY DIFFRACTION	36	ALL	D	172 - 198
37	X-RAY DIFFRACTION	37	ALL	D	199 - 254
38	X-RAY DIFFRACTION	38	ALL	D	255 - 301
39	X-RAY DIFFRACTION	39	ALL	D	302 - 352
40	X-RAY DIFFRACTION	40	ALL	D	353 - 386

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