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

ID or keywords:

Entry

Database: PDB / ID: 7rnp

Title

Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB2B9_H275E with 4-Cl-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: 2.25 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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Download

PDBx/mmCIF format	7rnp.cif.gz	544.7 KB	Display	PDBx/mmCIF format
PDB format	pdb7rnp.ent.gz	434.9 KB	Display	PDB format
PDBx/mmJSON format	7rnp.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7rnp_validation.pdf.gz	1 MB	Display	wwPDB validaton report
Full document	7rnp_full_validation.pdf.gz	1 MB	Display
Data in XML	7rnp_validation.xml.gz	50.8 KB	Display
Data in CIF	7rnp_validation.cif.gz	68.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rn/7rnp ftp://data.pdbj.org/pub/pdb/validation_reports/rn/7rnp	HTTPS FTP

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Related structure data

Related structure data	7rnqC 7rofC 6am8S 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

D: 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

B: Tryptophan synthase beta chain 1

C: 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)	56.162, 81.198, 321.014
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) / 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-6G5 / 4-chloro-L-tryptophan Mass: 238.670 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₁H₁₁ClN₂O₂ / Feature type: SUBJECT OF INVESTIGATION
#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.: 20 / 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: 2.18 Å³/Da / Density % sol: 43.57 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.85 / Details: 13-21% PEG3350 and 0.1 M Na 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: 23-ID-B / Wavelength: 1.03317 Å
Detector	Type: DECTRIS EIGER X 16M / 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: 1.03317 Å / Relative weight: 1
Reflection	Resolution: 2.25→40.003 Å / Num. obs: 69911 / % possible obs: 98.8 % / Redundancy: 13.4 % / CC_1/2: 0.998 / R_pim(I) all: 0.046 / Net I/σ(I): 8.8
Reflection shell	Resolution: 2.25→2.3 Å / Mean I/σ(I) obs: 1.1 / Num. unique obs: 4372 / CC_1/2: 0.703 / R_pim(I) all: 0.825

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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: 2.25→40.003 Å / Cor.coef. F_o:F_c: 0.952 / Cor.coef. F_o:F_c free: 0.939 / SU B: 29.015 / SU ML: 0.292 / Cross valid method: FREE R-VALUE / ESU R: 0.378 / ESU R Free: 0.252
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2666	3482	4.982 %
R_work	0.2273	66413	-
all	0.229	-	-
obs	-	69895	98.448 %

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: 63.805 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.161 Å²	0 Å²	0 Å²
2-	-	3.811 Å²	-0 Å²
3-	-	-	-3.649 Å²

Refinement step

Cycle: LAST / Resolution: 2.25→40.003 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11156	0	36	20	11212

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.003	0.013	11440
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.017	10551
X-RAY DIFFRACTION	r_angle_refined_deg	1.202	1.636	15587
X-RAY DIFFRACTION	r_angle_other_deg	1.178	1.576	24086
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.592	5	1530
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.963	22.282	482
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.142	15	1629
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.377	15	52
X-RAY DIFFRACTION	r_chiral_restr	0.042	0.2	1503
X-RAY DIFFRACTION	r_chiral_restr_other	1.795	0.2	4
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	13310
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2546
X-RAY DIFFRACTION	r_nbd_refined	0.174	0.2	2194
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.179	0.2	9977
X-RAY DIFFRACTION	r_nbtor_refined	0.152	0.2	5564
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.075	0.2	4833
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.144	0.2	236
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.127	0.2	10
X-RAY DIFFRACTION	r_nbd_other	0.196	0.2	32
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.275	0.2	2
X-RAY DIFFRACTION	r_mcbond_it	0.872	3.506	6114
X-RAY DIFFRACTION	r_mcbond_other	0.873	3.506	6113
X-RAY DIFFRACTION	r_mcangle_it	1.432	5.259	7634
X-RAY DIFFRACTION	r_mcangle_other	1.432	5.259	7635
X-RAY DIFFRACTION	r_scbond_it	0.901	3.607	5326
X-RAY DIFFRACTION	r_scbond_other	0.901	3.607	5327
X-RAY DIFFRACTION	r_scangle_it	1.485	5.374	7949
X-RAY DIFFRACTION	r_scangle_other	1.485	5.374	7950
X-RAY DIFFRACTION	r_lrange_it	3.119	41.884	12220
X-RAY DIFFRACTION	r_lrange_other	3.116	41.88	12219

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
2.25-2.308	0.398	243	0.381	4778	0.382	5105	0.448	0.465	98.3546	0.353
2.308-2.371	0.362	225	0.352	4700	0.352	5005	0.567	0.581	98.4016	0.32
2.371-2.44	0.354	224	0.336	4652	0.337	4947	0.637	0.646	98.5648	0.306
2.44-2.515	0.371	243	0.306	4419	0.309	4731	0.718	0.736	98.5415	0.275
2.515-2.597	0.344	216	0.285	4354	0.288	4631	0.742	0.79	98.6828	0.255
2.597-2.687	0.346	223	0.267	4202	0.271	4476	0.802	0.838	98.8606	0.237
2.687-2.788	0.273	208	0.259	4062	0.259	4322	0.847	0.866	98.7969	0.229
2.788-2.902	0.288	210	0.25	3919	0.252	4173	0.864	0.874	98.9456	0.219
2.902-3.03	0.326	199	0.243	3729	0.247	3969	0.855	0.887	98.967	0.214
3.03-3.177	0.256	200	0.218	3385	0.22	3857	0.91	0.922	92.9479	0.196
3.177-3.348	0.254	182	0.207	3426	0.209	3637	0.92	0.931	99.2026	0.192
3.348-3.549	0.279	173	0.218	3311	0.221	3507	0.89	0.923	99.3442	0.207
3.549-3.792	0.254	163	0.208	3085	0.21	3268	0.925	0.935	99.388	0.199
3.792-4.093	0.243	130	0.191	2917	0.193	3064	0.934	0.948	99.4452	0.19
4.093-4.479	0.205	156	0.182	2668	0.183	2838	0.951	0.957	99.5067	0.187
4.479-5	0.207	130	0.179	2433	0.18	2569	0.957	0.957	99.7664	0.194
5-5.758	0.274	124	0.221	2176	0.224	2312	0.903	0.93	99.481	0.234
5.758-7.016	0.297	95	0.231	1774	0.234	1987	0.903	0.923	94.0614	0.252
7.016-9.773	0.272	80	0.207	1488	0.21	1574	0.939	0.949	99.6188	0.242
9.773-40.003	0.228	57	0.263	920	0.261	986	0.953	0.939	99.0872	0.324

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	2.8705	0.743	-0.7458	1.3631	0.3125	3.2733	0.0021	-0.1284	-0.1967	0.157	-0.0847	0.0147	0.461	-0.3282	0.0826	0.3684	-0.0273	-0.044	0.0741	0.0273	0.0664	-10.0858	31.5635	-81.3486
2	7.5245	0.2491	0.9781	1.96	-0.0719	7.3507	0.0938	-0.0134	0.1392	0.1163	-0.0562	0.2588	0.0885	-0.7318	-0.0376	0.2817	-0.0461	-0.0135	0.2618	-0.0285	0.0975	-22.0614	33.6058	-82.0187
3	2.955	0.198	-0.7285	9.4226	-1.7814	5.7916	-0.2127	0.0662	0.6694	-0.2955	0.3841	0.5473	-0.6903	-0.4424	-0.1714	0.3856	0.0088	-0.0178	0.4606	0.0057	0.3715	-26.1029	42.6991	-85.0082
4	3.8422	-0.0918	0.8422	4.9848	7.2437	13.3308	-0.192	-0.1894	1.1255	0.1398	-0.1696	0.4854	-0.8245	0.1265	0.3616	0.7313	-0.0215	0.0554	0.5198	-0.1029	0.6391	-26.9185	45.5051	-81.2251
5	9.4756	4.1951	-3.3671	3.9923	-0.4145	2.5751	0.2359	-0.4521	0.5733	0.2556	-0.2261	1.0487	-0.0583	-0.6047	-0.0098	0.4096	0.0034	0.0735	0.7165	0.1423	0.3815	-26.6014	34.5289	-73.1793
6	1.8955	0.5058	-0.8047	1.1445	0.4157	2.1711	0.124	-0.3354	-0.2433	0.2018	-0.1561	-0.2255	0.1893	0.1315	0.0321	0.3446	-0.0749	-0.0353	0.0767	0.0531	0.0575	-2.0793	34.1481	-78.4888
7	0.3492	1.6601	-0.9622	8.0153	-4.4042	3.3076	0.103	-0.0308	-0.0165	0.5278	-0.0652	-0.2165	-0.2575	-0.0111	-0.0378	0.4173	-0.0279	0.0268	0.3225	-0.0623	0.2504	-9.1724	49.7161	-66.9449
8	5.5395	-0.4305	-0.2418	0.6912	-1.1975	5.6909	-0.2571	-0.3666	0.2523	0.5234	-0.0497	0.1851	-0.8131	-0.5229	0.3068	0.5601	-0.0706	0.0493	0.2308	-0.1036	0.3724	-12.6274	54.2858	-74.1959
9	1.7998	-0.2163	-1.1403	1.4267	0.0504	4.6855	0.2601	-0.2312	0.2838	0.1116	-0.1457	-0.2023	-0.1676	0.2441	-0.1144	0.3102	-0.0608	-0.0095	0.0642	-0.0239	0.0824	0.3466	45.267	-82.3552
10	9.312	-2.5286	-1.7562	17.7746	-2.7767	0.9549	0.2091	0.2936	0.1717	0.3805	-0.1665	0.154	-0.1397	-0.0626	-0.0426	0.4001	0.0272	0.0065	0.3509	-0.0324	0.3387	-12.1126	53.0883	-92.9584
11	1.8328	-0.3488	0.1492	0.0707	-0.0764	1.8483	-0.0072	-0.3158	-0.0919	0.0046	0.0452	-0.0166	0.0743	0.2156	-0.0381	0.57	0.092	0.0368	0.4712	0.0864	0.424	23.7375	-6.4144	-111.1435
12	4.5307	-1.5388	-0.4823	2.8805	-0.3107	3.1634	-0.1801	-0.2581	0.1327	0.0137	0.0635	-0.1772	-0.3282	0.0807	0.1166	0.4539	-0.0025	-0.0008	0.1984	0.006	0.0307	19.9906	6.9138	-135.0302
13	10.0025	-1.3864	1.1201	4.5371	-0.2291	5.3722	0.0497	0.0085	-0.1622	0.1389	-0.022	-0.2942	0.1734	0.5451	-0.0278	0.4695	0.0986	0.0831	0.2191	0.0672	0.1261	26.7505	-9.8483	-127.7389
14	6.9918	3.1177	-1.6739	5.3518	-2.3219	6.7089	0.0144	0.0014	-0.2435	-0.0714	-0.0498	0.3663	0.345	-0.3867	0.0354	0.5187	0.0552	0.062	0.2377	0.0147	0.1948	16.1442	-14.2086	-134.5145
15	3.107	0.8018	0.0032	1.5156	1.7929	3.0449	0.0056	-0.8795	-0.7072	0.5055	-0.2736	0.1988	0.7055	-0.2448	0.2681	0.7905	-0.0547	0.1692	0.5285	0.164	0.4258	13.6954	-18.4991	-124.6974
16	2.4679	-0.8952	0.4793	2.4613	-0.8233	3.4568	-0.3137	-0.4098	0.0178	0.2718	0.2606	-0.148	-0.3992	-0.015	0.053	0.5184	0.0956	0.0064	0.2808	0.0282	0.017	18.4333	5.2031	-123.8074
17	5.5718	4.3487	-6.8221	3.4168	-5.3455	8.4027	0.3681	-0.4394	0.227	0.2139	-0.1962	0.2145	-0.2717	0.4403	-0.172	0.7553	-0.0726	0.2108	0.985	0.1701	0.622	-4.1746	-1.6557	-121.3491
18	9.7678	1.5391	4.9385	0.3282	0.7481	2.5843	0.096	-0.9248	-0.3242	0.0455	0.0232	0.1489	0.1549	-0.6796	-0.1191	0.8819	0.0452	0.2571	0.784	0.1874	0.5634	4.4366	-5.5387	-112.9587
19	1.1551	-0.1058	0.2624	0.5116	-0.5275	6.5742	-0.1769	-0.3108	-0.0195	0.1309	0.17	0.2172	-0.1451	-1.1202	0.007	0.4813	0.1337	0.062	0.438	0.0771	0.1665	3.5144	5.5226	-127.695
20	4.0636	1.651	2.2108	7.0891	1.3031	3.5566	-0.1093	-0.1219	0.035	0.0531	0.0631	0.7398	-0.0333	-0.5847	0.0462	0.424	0.0719	0.1026	0.4093	0.0723	0.1367	4.9636	7.427	-135.5102
21	7.2333	-1.068	1.623	1.7239	-0.8068	0.5852	0.1108	0.1258	0.2655	-0.3467	-0.0622	0.2007	0.0785	-0.015	-0.0486	0.5337	0.03	0.0175	0.541	0.0302	0.3163	13.1611	8.9238	-178.3528
22	3.5802	-1.4371	0.2203	2.6702	-0.9317	2.641	0.0726	0.3075	0.1007	-0.1247	-0.1207	-0.1237	-0.1718	0.0646	0.0482	0.4327	-0.0361	0.0491	0.2469	0.0475	0.0534	20.5825	7.811	-153.4776
23	4.9163	1.6597	1.2663	4.9659	-4.6602	6.3775	-0.1449	0.3154	-0.0081	-0.2034	0.1027	-0.0586	0.0807	-0.1911	0.0422	0.4871	0.1106	0.015	0.4589	0.0522	0.0613	5.1186	11.3056	-157.1715
24	4.6444	1.772	-1.0357	5.0446	2.6902	6.7859	0.1104	0.4078	-0.7821	-0.4189	-0.0763	0.4163	1.0509	-0.2693	-0.0341	0.7943	0.0246	-0.1954	0.5214	0.0085	0.4472	-1.5036	-1.2413	-155.2673
25	0.0195	0.0942	0.2359	0.4975	1.1876	2.9098	0.0167	0.0108	0.0035	-0.0245	-0.0632	0.0276	0.0687	0.0165	0.0464	0.6278	0.0478	-0.015	0.5217	-0.0081	0.6216	-1.4409	-2.7676	-168.848
26	9.2106	-5.03	-1.8818	2.8944	0.8445	0.8722	0.2835	0.9354	-0.5496	-0.2624	-0.23	0.4482	-0.15	-0.6009	-0.0534	0.7161	0.0142	-0.0723	0.7441	0.2048	0.2026	6.0072	10.4786	-167.9862
27	2.57	-0.0876	-0.6556	2.3198	0.092	3.3807	-0.0048	0.2662	0.0507	-0.2843	-0.0758	-0.3714	-0.1514	0.422	0.0806	0.4698	0.0005	0.0671	0.3176	0.0949	0.0832	28.8561	3.5621	-160.0324
28	0.171	0.221	0.3464	8.4221	-0.9636	1.9437	-0.0521	0.0666	-0.1906	-0.2591	0.1378	0.0122	0.1595	-0.095	-0.0857	0.4879	-0.0331	0.0431	0.486	-0.0556	0.3848	16.9112	-6.3522	-175.2281
29	1.4822	-0.4481	-0.2314	2.9278	-2.0123	6.6995	-0.0239	0.4367	-0.3575	-0.4474	0.0061	0.101	0.6047	-0.4315	0.0178	0.5221	0.0096	0.0744	0.318	-0.0856	0.1674	21.4529	-8.2987	-162.3609
30	4.3596	0.9549	-0.0245	2.8959	-0.6355	3.3921	0.0876	0.3797	-0.6899	0.0649	-0.1816	-0.2236	0.4452	0.0292	0.094	0.5962	0.0259	0.0942	0.3035	-0.0067	0.1587	26.0731	-8.781	-153.7942
31	7.5973	-0.8384	-1.0633	0.1362	0.2583	0.6672	0.1915	0.8917	-0.0072	0.038	-0.1157	-0.0562	0.2893	-0.1717	-0.0759	0.7318	-0.083	0.0271	0.6827	0.0433	0.2755	-3.4609	38.6431	-131.5571
32	3.1227	1.3697	-1.0814	2.917	-1.0577	4.4495	0.0292	0.3654	0.0114	-0.2119	0.0294	-0.027	0.2062	-0.2378	-0.0586	0.3866	-0.0236	-0.0302	0.1663	-0.0344	0.0273	-4.6194	35.4967	-108.1914
33	3.7362	-3.2279	1.3517	6.3615	-2.514	1.0123	0.148	0.6149	0.3242	-0.3652	-0.1542	-0.0388	0.1356	-0.0285	0.0062	0.6985	0.1222	0.043	0.8927	0.1071	0.6494	-15.3299	56.1098	-110.2662
34	2.1417	1.7097	1.9015	2.5561	0.7212	8.5814	-0.4991	0.4225	0.6984	-0.4947	-0.3473	0.5025	-0.8584	-1.3576	0.8464	0.8099	0.2815	-0.0471	1.2199	0.1198	0.2594	-8.2466	53.9532	-113.775
35	3.5212	1.7904	-2.152	2.307	-1.6534	5.0518	-0.0747	0.4122	-0.0791	-0.296	0.047	-0.0131	0.5884	-0.4446	0.0278	0.5289	-0.085	-0.0103	0.3321	-0.0592	0.0125	-8.1365	31.3244	-115.5485
36	7.3683	-1.092	-1.325	6.1389	1.2907	2.3779	0.2146	0.6964	-0.1833	-0.464	-0.2405	-0.251	0.3947	-0.4614	0.0258	0.6778	-0.1451	-0.0634	0.6844	-0.0956	0.0506	-21.4468	25.635	-118.178
37	7.2237	-1.823	-3.5602	0.6195	0.4875	2.8738	0.1327	0.1391	-0.0169	-0.0898	0.0365	0.1265	0.0461	-0.2811	-0.1692	0.5192	-0.0084	-0.0671	0.5691	0.0155	0.4117	-20.5436	39.1454	-128.3358
38	0.2989	-0.0032	3.009	0.0339	-0.2484	32.9136	-0.0047	0.0687	0.0115	-0.0568	0.0158	0.0634	-0.1158	-0.0837	-0.011	0.5587	0.0773	-0.0352	0.5977	0.0213	0.5276	-24.8803	46.3205	-129.1408
39	2.3786	0.1718	-1.7437	0.6008	0.1539	7.1895	-0.1053	0.6841	0.0428	-0.2341	0.0929	0.3277	0.1831	-1.0968	0.0124	0.5276	-0.1288	-0.1315	0.7003	0.0463	0.182	-24.1552	33.7812	-112.4624
40	4.7384	1.4279	-1.2106	4.678	0.3756	3.4981	-0.164	0.7021	0.287	-0.428	0.3586	0.6245	0.2119	-1.0695	-0.1946	0.5146	-0.1266	-0.1158	0.7395	0.0739	0.1262	-24.312	31.4848	-105.6869

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	1 - 81
2	X-RAY DIFFRACTION	2	ALL	A	82 - 117
3	X-RAY DIFFRACTION	3	ALL	A	118 - 140
4	X-RAY DIFFRACTION	4	ALL	A	141 - 169
5	X-RAY DIFFRACTION	5	ALL	A	170 - 187
6	X-RAY DIFFRACTION	6	ALL	A	188 - 256
7	X-RAY DIFFRACTION	7	ALL	A	257 - 283
8	X-RAY DIFFRACTION	8	ALL	A	284 - 300
9	X-RAY DIFFRACTION	9	ALL	A	301 - 373
10	X-RAY DIFFRACTION	10	ALL	A	374 - 384
11	X-RAY DIFFRACTION	11	ALL	B	1 - 27
12	X-RAY DIFFRACTION	12	ALL	B	28 - 84
13	X-RAY DIFFRACTION	13	ALL	B	85 - 108
14	X-RAY DIFFRACTION	14	ALL	B	109 - 146
15	X-RAY DIFFRACTION	15	ALL	B	147 - 171
16	X-RAY DIFFRACTION	16	ALL	B	172 - 250
17	X-RAY DIFFRACTION	17	ALL	B	251 - 263
18	X-RAY DIFFRACTION	18	ALL	B	264 - 294
19	X-RAY DIFFRACTION	19	ALL	B	295 - 359
20	X-RAY DIFFRACTION	20	ALL	B	360 - 384
21	X-RAY DIFFRACTION	21	ALL	C	1 - 15
22	X-RAY DIFFRACTION	22	ALL	C	16 - 86
23	X-RAY DIFFRACTION	23	ALL	C	87 - 124
24	X-RAY DIFFRACTION	24	ALL	C	125 - 153
25	X-RAY DIFFRACTION	25	ALL	C	154 - 169
26	X-RAY DIFFRACTION	26	ALL	C	170 - 196
27	X-RAY DIFFRACTION	27	ALL	C	197 - 256
28	X-RAY DIFFRACTION	28	ALL	C	257 - 281
29	X-RAY DIFFRACTION	29	ALL	C	282 - 352
30	X-RAY DIFFRACTION	30	ALL	C	353 - 384
31	X-RAY DIFFRACTION	31	ALL	D	1 - 20
32	X-RAY DIFFRACTION	32	ALL	D	21 - 128
33	X-RAY DIFFRACTION	33	ALL	D	129 - 139
34	X-RAY DIFFRACTION	34	ALL	D	140 - 170
35	X-RAY DIFFRACTION	35	ALL	D	171 - 238
36	X-RAY DIFFRACTION	36	ALL	D	239 - 258
37	X-RAY DIFFRACTION	37	ALL	D	259 - 282
38	X-RAY DIFFRACTION	38	ALL	D	283 - 293
39	X-RAY DIFFRACTION	39	ALL	D	294 - 355
40	X-RAY DIFFRACTION	40	ALL	D	356 - 384

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