PDB-7rof: Engineered tryptophan synthase b-subunit from Pyrococcus furiosus...

ID or keywords:

Entry

Database: PDB / ID: 7rof

Title

Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB2B9-H275E with L-Trp non-covalently bound

Components

Tryptophan synthase beta chain 1

Keywords

BIOSYNTHETIC PROTEIN / tryptophan synthase

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: 2.39 Å

Authors

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

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	DP2-GM137417	United States
National Science Foundation (NSF, United States)	DGE-1747503	United States

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 30, 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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Download

PDBx/mmCIF format	7rof.cif.gz	545 KB	Display	PDBx/mmCIF format
PDB format	pdb7rof.ent.gz	435.3 KB	Display	PDB format
PDBx/mmJSON format	7rof.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7rof_validation.pdf.gz	1019 KB	Display	wwPDB validaton report
Full document	7rof_full_validation.pdf.gz	1 MB	Display
Data in XML	7rof_validation.xml.gz	51.8 KB	Display
Data in CIF	7rof_validation.cif.gz	69.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ro/7rof ftp://data.pdbj.org/pub/pdb/validation_reports/ro/7rof	HTTPS FTP

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Related structure data

Related structure data	7rnpC 7rnqC 6am8S C: citing same article (ref.) S: Starting model for refinement
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 (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

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)	57.402, 82.658, 322.255
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-TRP / TRYPTOPHAN Type: L-peptide linking / Mass: 204.225 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: C₁₁H₁₂N₂O₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: Na
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 9 / 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: 2.26 Å³/Da / Density % sol: 45.59 %
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: Y
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 1.033167 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Mar 28, 2021
Radiation	Monochromator: Si (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.033167 Å / Relative weight: 1
Reflection	Resolution: 2.39→50 Å / Num. obs: 823988 / % possible obs: 99.5 % / Redundancy: 13.4 % / CC_1/2: 0.998 / R_pim(I) all: 0.058 / Net I/σ(I): 8.4
Reflection shell	Resolution: 2.39→2.45 Å / Redundancy: 14.1 % / Mean I/σ(I) obs: 0.8 / Num. unique obs: 62539 / CC_1/2: 0.488 / R_pim(I) all: 1.548 / % possible all: 99.5
Serial crystallography sample delivery	Method: fixed target

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6AM8

6am8

Resolution: 2.39→46.695 Å / Cor.coef. F_o:F_c: 0.944 / Cor.coef. F_o:F_c free: 0.935 / SU B: 34.382 / SU ML: 0.326 / Cross valid method: FREE R-VALUE / ESU R: 0.496 / ESU R Free: 0.289
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2714	3098	5.031 %
R_work	0.2272	58486	-
all	0.229	-	-
obs	-	61584	99.305 %

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: 72.415 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.735 Å²	0 Å²	0 Å²
2-	-	5.909 Å²	-0 Å²
3-	-	-	-7.644 Å²

Refinement step

Cycle: LAST / Resolution: 2.39→46.695 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11078	0	34	9	11121

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.004	0.013	11381
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	10524
X-RAY DIFFRACTION	r_angle_refined_deg	1.215	1.632	15524
X-RAY DIFFRACTION	r_angle_other_deg	1.165	1.573	23958
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.822	5	1539
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.18	21.904	457
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.577	15	1580
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.624	15	51
X-RAY DIFFRACTION	r_chiral_restr	0.04	0.2	1512
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	13270
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2548
X-RAY DIFFRACTION	r_nbd_refined	0.176	0.2	2162
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.173	0.2	9767
X-RAY DIFFRACTION	r_nbtor_refined	0.152	0.2	5578
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.074	0.2	5000
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.15	0.2	224
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.205	0.2	8
X-RAY DIFFRACTION	r_nbd_other	0.203	0.2	40
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.216	0.2	1
X-RAY DIFFRACTION	r_mcbond_it	0.746	3.016	6153
X-RAY DIFFRACTION	r_mcbond_other	0.746	3.016	6152
X-RAY DIFFRACTION	r_mcangle_it	1.293	4.522	7681
X-RAY DIFFRACTION	r_mcangle_other	1.293	4.522	7682
X-RAY DIFFRACTION	r_scbond_it	0.69	3.044	5228
X-RAY DIFFRACTION	r_scbond_other	0.69	3.044	5228
X-RAY DIFFRACTION	r_scangle_it	1.189	4.544	7839
X-RAY DIFFRACTION	r_scangle_other	1.189	4.544	7839
X-RAY DIFFRACTION	r_lrange_it	2.913	35.812	12105
X-RAY DIFFRACTION	r_lrange_other	2.913	35.811	12106

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.39-2.452	0.397	209	0.394	4232	X-RAY DIFFRACTION	99.3512
2.452-2.519	0.39	215	0.378	4162	X-RAY DIFFRACTION	99.2067
2.519-2.592	0.359	214	0.346	4016	X-RAY DIFFRACTION	99.3424
2.592-2.671	0.369	190	0.327	3924	X-RAY DIFFRACTION	99.396
2.671-2.759	0.291	207	0.282	3805	X-RAY DIFFRACTION	99.4793
2.759-2.855	0.299	190	0.273	3722	X-RAY DIFFRACTION	99.5673
2.855-2.963	0.321	186	0.266	3578	X-RAY DIFFRACTION	99.6031
2.963-3.083	0.29	182	0.249	3343	X-RAY DIFFRACTION	96.9739
3.083-3.22	0.273	186	0.224	3303	X-RAY DIFFRACTION	99.7712
3.22-3.376	0.267	180	0.206	3174	X-RAY DIFFRACTION	99.6435
3.376-3.558	0.257	145	0.202	3036	X-RAY DIFFRACTION	99.8117
3.558-3.772	0.245	156	0.198	2849	X-RAY DIFFRACTION	99.4046
3.772-4.031	0.276	134	0.179	2730	X-RAY DIFFRACTION	99.7909
4.031-4.352	0.253	137	0.184	2543	X-RAY DIFFRACTION	99.9254
4.352-4.764	0.235	133	0.174	2342	X-RAY DIFFRACTION	99.8386
4.764-5.32	0.231	112	0.177	2134	X-RAY DIFFRACTION	100
5.32-6.131	0.301	113	0.238	1819	X-RAY DIFFRACTION	96.2151
6.131-7.481	0.281	86	0.234	1650	X-RAY DIFFRACTION	100
7.481-10.464	0.228	71	0.206	1300	X-RAY DIFFRACTION	99.8543

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	3.1245	-0.9808	-1.3799	1.8363	0.163	3.1819	0.0552	0.1112	-0.191	-0.1008	-0.0851	-0.0643	0.2688	0.3186	0.0299	0.3733	0.0395	-0.0586	0.0569	-0.0227	0.4067	10.9871	-7.0577	-79.0051
2	6.1827	-1.6174	-2.7914	9.7574	2.9299	9.8462	0.0487	-0.0554	-0.0574	-0.3439	-0.0332	-0.0781	-0.0699	0.8239	-0.0155	0.283	0.0088	-0.0433	0.388	0.0126	0.4647	25.2496	-5.4182	-77.9977
3	1.7753	0.392	-1.1102	3.5035	-3.0834	7.1434	0.1196	-0.313	0.4281	-0.0119	0.1312	-0.4212	-0.7631	0.5275	-0.2508	0.405	-0.0694	0.0221	0.508	-0.0657	0.7213	28.285	5.8869	-74.8875
4	6.2115	-1.6989	-2.0055	1.4889	0.5448	3.5662	0.1513	-0.0692	-0.0543	-0.1779	-0.1318	-0.3294	-0.1099	0.9167	-0.0195	0.4013	0.0677	-0.023	0.3152	-0.0121	0.3724	16.7337	-5.7477	-84.3759
5	2.4785	0.4076	0.0268	4.2092	-0.4356	2.6521	0.0551	0.166	-0.1438	-0.3107	-0.0494	0.0455	-0.0026	-0.1053	-0.0057	0.3426	0.0889	-0.0365	0.0376	-0.0014	0.3371	0.2095	2.4343	-83.3356
6	6.1387	-0.6788	-0.1289	8.1513	2.0688	4.2814	0.064	-0.0306	0.8866	-0.8147	0.0817	-0.2307	-0.6273	0.0775	-0.1457	0.575	0.0356	0.0247	0.4492	0.0742	0.4811	12.0467	10.9872	-96.0911
7	3.1054	2.3556	2.2632	7.1505	4.4292	4.7776	-0.0351	0.3614	0.1512	-0.0689	-0.0113	-0.4238	0.053	0.4678	0.0464	0.4531	0.0638	0.0242	0.1704	0.0644	0.4299	10.5256	8.7098	-86.0684
8	2.3151	0.8614	2.7884	6.4752	2.6597	4.7147	-0.1427	0.3357	0.2621	-0.4962	-0.0101	0.4651	-0.6456	-0.1099	0.1528	0.354	0.1384	0.0546	0.3224	0.0959	0.3954	0.0078	8.5534	-83.3644
9	3.6325	-1.3461	-1.7746	2.8649	-1.7555	6.3099	0.3328	-0.1429	0.2726	0.0067	-0.1714	0.2903	-0.3024	0.0272	-0.1614	0.3211	-0.0047	0.003	0.0549	-0.0599	0.421	-2.3339	6.1586	-72.3427
10	4.4702	0.8581	-0.8626	1.3242	-1.0342	6.4425	-0.1069	-0.2859	0.2184	0.0594	0.1334	0.1914	0.1042	0.3031	-0.0265	0.4894	-0.0024	-0.0318	0.4027	0.0366	0.5727	12.4112	13.7837	-68.8499
11	1.9818	-0.6595	-0.8444	2.2391	1.1665	4.9378	-0.0152	-0.5755	-0.0705	0.598	0.0564	0.0551	0.3471	0.0236	-0.0412	0.6047	-0.0061	-0.0255	0.19	0.0653	0.424	4.3652	-5.8214	-48.608
12	7.2557	0.9783	1.4938	6.0318	-0.7546	6.5335	0.124	-0.9783	0.4806	0.5105	-0.4037	-0.5921	-0.8409	0.9582	0.2797	0.6744	-0.0563	0.0356	0.3957	-0.0402	0.4332	6.449	11.2896	-52.3189
13	0.0682	-0.3242	-0.2813	4.1536	3.9177	3.8167	-0.1847	-0.1403	0.0021	-0.348	0.1069	-0.0673	-0.6359	0.2671	0.0778	1.3991	0.1239	-0.111	1.1937	-0.0437	0.7416	5.0766	15.1268	-39.9332
14	3.0436	-1.3155	-0.4021	2.7897	0.0492	2.8622	-0.039	-0.427	-0.1616	0.4348	-0.0061	-0.0713	0.3919	0.269	0.0451	0.742	0.06	-0.0315	0.3129	0.0958	0.3989	7.9642	-9.9731	-45.6505
15	8.0906	3.3875	0.9159	7.5215	2.218	2.9202	0.0874	-0.8122	-0.0787	0.1735	-0.3208	0.4497	0.242	0.4361	0.2334	0.7858	0.1377	-0.1029	0.6082	0.1016	0.3753	19.6564	-13.5535	-42.6401
16	7.4616	1.5685	-1.0084	3.321	2.4932	2.6535	0.3134	0.0312	-0.2888	0.1259	-0.005	-0.4903	-0.1704	0.2016	-0.3084	1.0527	-0.0247	-0.1595	1.061	0.0739	0.4597	19.9025	-1.4744	-31.7709
17	0.869	-0.2889	0.9381	0.4308	0.8419	6.084	0.0542	-0.2015	0.1259	0.1132	0.0336	-0.1647	-0.2048	0.1061	-0.0878	0.7452	-0.0554	-0.0161	0.6766	-0.0186	0.6429	22.4929	4.3691	-36.9907
18	2.4047	-1.4093	-0.4217	2.0103	2.6263	5.9185	-0.1058	-0.5374	-0.313	0.4826	0.3358	-0.1061	0.2192	1.0698	-0.23	1.1981	-0.1283	-0.3823	1.1077	0.2341	0.4889	19.7955	-9.4941	-37.9954
19	2.0637	0.5199	-1.7318	0.3972	-1.1671	3.6945	0.0143	-0.6412	-0.2553	-0.0285	-0.2188	-0.1653	0.3957	0.9683	0.2045	0.7672	0.2603	-0.2856	0.6822	-0.0794	0.6257	24.8774	-10.1444	-54.7326
20	13.6013	1.8219	-0.2744	8.2111	0.2613	2.0549	0.0029	0.2672	0.835	-0.0855	-0.0047	0.0869	-0.2483	0.2825	0.0017	0.6175	-0.0185	-0.0338	0.5988	-0.0504	0.5852	24.9011	6.4539	-57.0377
21	0.2756	1.1006	0.0626	6.099	-0.2734	0.2622	0.1732	-0.1939	0.076	1.1277	-0.3457	-0.4278	-0.2131	0.0663	0.1726	1.371	-0.2132	-0.0341	1.1565	-0.2265	0.5694	-13.5912	-28.6348	14.8978
22	4.6188	2.4379	0.6102	3.7679	0.9343	3.1396	0.1315	-0.2567	0.0956	0.3276	-0.1835	0.0548	-0.2307	-0.0825	0.052	0.6309	0.0232	0.027	0.3191	-0.0369	0.3862	-21.3601	-32.2212	-8.6093
23	6.9311	0.7145	1.5311	3.9105	0.2625	10.4889	-0.1066	-0.5006	-0.4706	0.6715	0.0783	-0.2605	0.4975	-0.1498	0.0283	0.7237	-0.0944	-0.0468	0.6165	-0.0722	0.4738	-5.2642	-33.2355	-4.3977
24	2.1578	0.8534	-3.2324	0.3585	-1.4217	6.911	0.0952	-0.2422	-0.7548	0.0929	-0.068	-0.2107	0.4798	0.2952	-0.0272	1.0955	0.0145	-0.289	0.8521	0.0192	0.935	-0.272	-42.655	-5.7686
25	1.8057	-2.8751	-3.4629	4.8473	5.7926	6.9527	0.3163	0.0619	-0.1391	-0.2586	-0.5384	0.0412	-0.3067	-0.5805	0.222	0.9877	-0.0363	-0.1558	0.9405	0.0992	1.1046	-1.0802	-43.1206	7.6903
26	8.4008	6.2206	0.0531	6.0938	2.2129	3.2746	0.1106	-0.6587	-0.287	0.3298	-0.169	-0.2865	0.1398	0.5668	0.0584	1.0268	-0.1929	-0.1617	0.6379	0.0823	0.4489	-9.815	-30.587	7.0768
27	1.6731	0.9011	-0.2711	3.7956	-1.0428	7.4155	0.2255	-0.2091	0.1688	0.6441	-0.2739	0.4558	-0.3678	-0.692	0.0484	0.6883	-0.0183	0.1136	0.3947	-0.1212	0.4487	-31.3009	-37.0034	-1.4312
28	0.4268	-1.1433	0.8328	4.136	-0.3184	8.1067	-0.0573	-0.1026	-0.1492	0.6866	0.0049	0.0898	0.8277	0.7397	0.0524	1.2987	-0.0589	-0.0275	1.0196	0.2529	0.7143	-17.3191	-50.5286	11.3389
29	2.5821	0.2858	-0.5947	2.3623	0.922	6.4638	0.0862	-0.1884	-0.3037	0.3576	-0.1505	0.3004	0.5355	-0.5607	0.0643	0.7731	-0.0395	0.1065	0.3322	0.0355	0.4844	-28.4109	-48.2106	-2.5988
30	8.2264	-0.4539	-0.5014	6.1349	-0.7679	1.7404	-0.0606	-0.0399	-0.1206	-0.0217	0.2434	-0.2972	0.3163	0.1583	-0.1828	0.6821	0.0196	-0.0144	0.5272	-0.012	0.5999	-13.7313	-55.1158	-11.4317
31	1.1145	0.1907	-0.2239	2.1424	0.5843	4.8251	-0.2126	0.3763	-0.0584	-0.0547	0.1758	0.2101	-0.1251	-0.1631	0.0368	0.4633	-0.0174	-0.0144	0.3392	0.0032	0.4371	-22.5563	-37.4219	-33.0416
32	5.5812	-1.6155	0.974	4.0645	-0.5034	7.514	-0.0264	0.5155	-0.1895	0.0318	0.0338	-0.0018	0.6665	0.1151	-0.0074	0.661	-0.0728	0.0598	0.2448	-0.0696	0.4917	-21.7915	-53.808	-29.9947
33	3.0088	0.053	-2.7541	0.6587	1.516	6.4137	-0.1188	0.3934	-0.0501	-0.0052	0.1678	-0.109	0.0839	0.2833	-0.0489	0.6336	-0.0004	0.037	0.5812	0.0151	0.6316	-14.8533	-58.5179	-32.4323
34	2.5623	1.6733	0.6113	2.7119	0.5649	4.2176	-0.2219	0.3898	-0.071	-0.0306	0.1357	0.2029	0.0278	-0.0715	0.0863	0.4816	-0.0686	-0.0096	0.3311	0.0056	0.3845	-22.9331	-39.3061	-37.2751
35	6.2346	2.7458	1.2224	2.579	-0.8348	3.9923	-0.1461	0.5264	-0.0091	-0.0549	0.1019	0.2899	-0.5127	0.6782	0.0442	0.5526	-0.1743	0.0026	0.5379	0.006	0.3196	-12.1714	-29.7578	-37.5824
36	9.8399	-5.659	3.3779	3.3257	-1.7723	2.2034	-0.3187	0.3025	0.6281	0.1268	0.0593	-0.5172	0.0652	1.08	0.2594	0.7711	0.0233	0.1946	1.1679	-0.2175	0.6794	-5.1348	-42.4493	-47.3457
37	0.9165	-0.949	-4.3535	1.6775	4.526	20.886	-0.1426	0.0303	0.002	0.0255	0.0197	-0.1872	0.5579	0.1575	0.1229	0.629	0.0736	-0.0051	0.7308	-0.0938	0.7217	-1.1171	-48.0467	-42.3765
38	5.8593	0.1291	0.8033	4.1764	2.1952	7.2363	-0.1479	0.5103	-0.0197	-0.1487	0.2663	-0.3062	-0.0787	0.9851	-0.1184	0.4801	-0.1513	0.0855	0.675	-0.0463	0.3918	-7.8244	-34.7412	-42.3853
39	5.1312	0.7365	1.006	0.1328	0.0662	4.5855	-0.1268	0.3728	0.0587	-0.0037	0.0555	-0.1145	-0.688	1.1005	0.0714	0.6689	-0.1435	-0.0124	0.6214	-0.0579	0.5824	-4.7385	-29.7822	-25.8247
40	8.3341	0.9815	6.3632	3.9254	-0.1655	5.2873	1.4027	0.7046	-0.0968	0.1772	-0.902	-0.2573	1.1314	0.9239	-0.5006	0.8824	0.2067	-0.1164	0.8259	-0.2109	1.1477	-3.2234	-45.8181	-23.005

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	1 - 91
2	X-RAY DIFFRACTION	2	ALL	A	92 - 119
3	X-RAY DIFFRACTION	3	ALL	A	120 - 164
4	X-RAY DIFFRACTION	4	ALL	A	165 - 213
5	X-RAY DIFFRACTION	5	ALL	A	214 - 265
6	X-RAY DIFFRACTION	6	ALL	A	266 - 290
7	X-RAY DIFFRACTION	7	ALL	A	291 - 310
8	X-RAY DIFFRACTION	8	ALL	A	311 - 333
9	X-RAY DIFFRACTION	9	ALL	A	334 - 373
10	X-RAY DIFFRACTION	10	ALL	A	374 - 401
11	X-RAY DIFFRACTION	11	ALL	B	1 - 103
12	X-RAY DIFFRACTION	12	ALL	B	104 - 148
13	X-RAY DIFFRACTION	13	ALL	B	149 - 175
14	X-RAY DIFFRACTION	14	ALL	B	176 - 238
15	X-RAY DIFFRACTION	15	ALL	B	239 - 256
16	X-RAY DIFFRACTION	16	ALL	B	257 - 281
17	X-RAY DIFFRACTION	17	ALL	B	282 - 301
18	X-RAY DIFFRACTION	18	ALL	B	302 - 327
19	X-RAY DIFFRACTION	19	ALL	B	328 - 373
20	X-RAY DIFFRACTION	20	ALL	B	374 - 385
21	X-RAY DIFFRACTION	21	ALL	C	1 - 27
22	X-RAY DIFFRACTION	22	ALL	C	28 - 99
23	X-RAY DIFFRACTION	23	ALL	C	100 - 126
24	X-RAY DIFFRACTION	24	ALL	C	127 - 152
25	X-RAY DIFFRACTION	25	ALL	C	153 - 170
26	X-RAY DIFFRACTION	26	ALL	C	171 - 197
27	X-RAY DIFFRACTION	27	ALL	C	198 - 254
28	X-RAY DIFFRACTION	28	ALL	C	255 - 301
29	X-RAY DIFFRACTION	29	ALL	C	302 - 373
30	X-RAY DIFFRACTION	30	ALL	C	374 - 385
31	X-RAY DIFFRACTION	31	ALL	D	1 - 93
32	X-RAY DIFFRACTION	32	ALL	D	94 - 142
33	X-RAY DIFFRACTION	33	ALL	D	143 - 167
34	X-RAY DIFFRACTION	34	ALL	D	168 - 219
35	X-RAY DIFFRACTION	35	ALL	D	220 - 256
36	X-RAY DIFFRACTION	36	ALL	D	257 - 282
37	X-RAY DIFFRACTION	37	ALL	D	283 - 298
38	X-RAY DIFFRACTION	38	ALL	D	299 - 327
39	X-RAY DIFFRACTION	39	ALL	D	328 - 374
40	X-RAY DIFFRACTION	40	ALL	D	375 - 401

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