PDB-6am8: Engineered tryptophan synthase b-subunit from Pyrococcus furiosus...

ID or keywords:

Entry

Database: PDB / ID: 6am8

Title

Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB2B9 with Trp bound as E(Aex2)

Components

(Tryptophan synthase beta chain ...) x 2

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: 1.83 Å

Authors

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

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	Oct 4, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _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.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.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
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	6am8.cif.gz	602.1 KB	Display	PDBx/mmCIF format
PDB format	pdb6am8.ent.gz	494.3 KB	Display	PDB format
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Validation report

Summary document	6am8_validation.pdf.gz	2 MB	Display	wwPDB validaton report
Full document	6am8_full_validation.pdf.gz	2.1 MB	Display
Data in XML	6am8_validation.xml.gz	57.1 KB	Display
Data in CIF	6am8_validation.cif.gz	79.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/am/6am8 ftp://data.pdbj.org/pub/pdb/validation_reports/am/6am8	HTTPS FTP

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Related structure data

Related structure data	5vm5SC 6am7C 6am9C 6amcC 6amhC 6amiC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5dw0-2 5dw0-1 5vm5-1 6cuz-2 5vm5-2 6amh-2 6amc-2 6am9-1 5dvz-1 6cuv-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 (12)

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

176 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
87.9 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
87.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	82.233, 106.036, 158.709
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Tryptophan synthase beta chain ... , 2 types, 4 molecules ADBC

#1: Protein	Tryptophan synthase beta chain 1 Mass: 43618.719 Da / Num. of mol.: 2 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: Protein	Tryptophan synthase beta chain 1 Mass: 43390.602 Da / Num. of mol.: 2 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

#1: Protein

Tryptophan synthase beta chain 1

Mass: 43618.719 Da / Num. of mol.: 2
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: Protein

Tryptophan synthase beta chain 1

Mass: 43390.602 Da / Num. of mol.: 2
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

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Non-polymers , 4 types, 416 molecules

#3: Chemical	ChemComp-TRP / TRYPTOPHAN Type: L-peptide linking / Mass: 204.225 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₁H₁₂N₂O₂ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-PLT / [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE Mass: 433.352 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₉H₂₀N₃O₇P / Feature type: SUBJECT OF INVESTIGATION
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 407 / 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: 1.99 Å³/Da / Density % sol: 38.13 %
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: Jan 13, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.83→40 Å / Num. obs: 121628 / % possible obs: 99.2 % / Redundancy: 7.3 % / CC_1/2: 0.999 / R_pim(I) all: 0.036 / Net I/σ(I): 11.5
Reflection shell	Resolution: 1.83→1.86 Å / Redundancy: 4.6 % / Mean I/σ(I) obs: 0.9 / Num. unique obs: 24562 / CC_1/2: 0.597 / R_pim(I) all: 0.864 / % possible all: 88.3

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5VM5

5vm5

Resolution: 1.83→40 Å / Cor.coef. F_o:F_c: 0.964 / Cor.coef. F_o:F_c free: 0.952 / SU B: 10.655 / SU ML: 0.146 / Cross valid method: THROUGHOUT / ESU R: 0.162 / ESU R Free: 0.141 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23141	6031	5 %	RANDOM
R_work	0.20155	-	-	-
obs	0.20307	115028	98.62 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 39.626 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.44 Å²	0 Å²	0 Å²
2-	-	-0.42 Å²	0 Å²
3-	-	-	-3.02 Å²

Refinement step

Cycle: 1 / Resolution: 1.83→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11487	0	109	407	12003

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.019	12059
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	11493
X-RAY DIFFRACTION	r_angle_refined_deg	1.074	1.97	16353
X-RAY DIFFRACTION	r_angle_other_deg	0.779	3	26343
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.957	5	1569
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.675	24.029	484
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.4	15	1924
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.191	15	57
X-RAY DIFFRACTION	r_chiral_restr	0.059	0.2	1799
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	13833
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2716
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	0.273	1.367	6250
X-RAY DIFFRACTION	r_mcbond_other	0.274	1.367	6250
X-RAY DIFFRACTION	r_mcangle_it	0.496	2.043	7808
X-RAY DIFFRACTION	r_mcangle_other	0.496	2.044	7809
X-RAY DIFFRACTION	r_scbond_it	0.208	1.384	5809
X-RAY DIFFRACTION	r_scbond_other	0.207	1.383	5805
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	0.377	2.075	8533
X-RAY DIFFRACTION	r_long_range_B_refined	5.362	11.436	13747
X-RAY DIFFRACTION	r_long_range_B_other	5.327	11.165	13609
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.83→1.877 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.398	410	-
R_work	0.384	7352	-
obs	-	-	86.54 %

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	1.2517	0.3441	-0.3371	2.5734	0.1675	5.2886	-0.1528	0.389	-0.219	-0.8092	0.1107	0.0141	0.9667	-0.0495	0.0421	0.4631	-0.0654	0.0288	0.3792	-0.1089	0.1255	-4.605	-48.139	-3.176
2	1.0582	0.1382	-0.206	2.0635	-0.1017	2.382	-0.029	0.0583	-0.0194	-0.0079	-0.0358	0.0946	0.0974	-0.1531	0.0648	0.1182	-0.0062	0.0104	0.4291	-0.0127	0.2513	-9.627	-36.156	21.634
3	2.5957	-1.055	1.5711	2.5868	-2.3481	3.3607	-0.209	0.0589	-0.2045	0.0006	0.0729	-0.048	0.3236	-0.0842	0.1361	0.2352	-0.0264	0.076	0.3007	-0.0346	0.222	-1.149	-51.265	15.307
4	4.1257	3.7411	-2.5864	7.943	-2.6082	3.2655	-0.1149	0.0392	0.0973	0.3525	-0.0947	-0.5906	0.1356	0.5724	0.2096	0.1494	0.1039	-0.0038	0.3338	0.0772	0.3099	12.294	-46.982	16.733
5	2.8802	-2.5643	1.699	2.7336	-1.6955	3.2496	0.0205	0.6038	0.2385	-0.371	-0.7296	-0.6771	0.7642	0.9773	0.7091	0.4434	0.2737	0.4692	0.5504	0.3095	0.5737	10.381	-50.495	11.333
6	0.7658	-0.1697	-0.1271	1.0211	0.2286	2.03	-0.0221	0.1346	0.0179	-0.1719	-0.027	0.0304	-0.0632	-0.1132	0.0491	0.1289	-0.003	0.0158	0.3977	-0.01	0.2169	-6.423	-32.743	10.032
7	3.3511	2.1324	0.5879	10.9923	2.5233	5.423	0.0112	0.2001	0.2037	-0.1941	-0.0279	-0.2387	-0.2207	0.2101	0.0167	0.1944	-0.0193	0.0538	0.391	0.0164	0.1914	5.37	-33.66	-2.586
8	1.6091	-0.4029	-4.1761	0.297	-0.4948	30.4089	-0.0319	0.3021	0.0631	-0.2054	-0.3312	-0.0789	1.1572	0.2637	0.363	0.5102	0.113	0.097	0.7571	-0.0357	0.2539	14.729	-33.61	-3.762
9	0.9805	0.0007	-0.2637	0.8571	0.3336	2.4598	0.0228	0.0713	0.1038	-0.1257	-0.0045	-0.1217	-0.2665	0.1766	-0.0183	0.1037	-0.0339	0.0319	0.373	0.0214	0.2282	2.685	-26.561	13.155
10	3.0823	-1.3275	1.0718	2.9829	-0.6057	2.779	0.0108	0.0585	0.2579	0.0767	-0.0906	-0.2388	-0.3736	0.2317	0.0798	0.1767	-0.0731	0.0263	0.3948	-0.0041	0.2276	0.212	-23.817	20.776
11	0.27	-0.1162	-0.4817	2.2832	-0.4214	1.8084	0.0023	-0.1984	0.0873	0.507	-0.0053	-0.0265	-0.166	0.0457	0.003	0.2561	0.0092	-0.041	0.4213	-0.0329	0.1653	-6.375	-28.849	62.136
12	0.8287	-0.9606	-0.1776	2.3383	-0.0639	1.9756	0.0305	0.0115	-0.0049	-0.1059	-0.1227	0.0865	0.156	-0.0975	0.0923	0.107	-0.0338	0.0033	0.4088	-0.0066	0.2502	-11.211	-39.886	36.457
13	1.8584	0.6825	-0.5078	2.231	0.0418	1.7881	-0.0108	0.1178	0.116	0.0286	-0.0352	-0.0197	-0.1268	-0.0415	0.046	0.1496	-0.0054	-0.012	0.3722	0.0037	0.2157	-1.732	-26.703	43.483
14	1.3466	-1.1575	0.3493	3.9434	-1.0446	2.9161	0.0117	-0.021	0.0094	-0.0659	-0.0766	-0.3531	0.0041	0.4759	0.0649	0.0966	-0.0184	-0.0052	0.4057	0.0236	0.2687	10.875	-30.851	40.138
15	1.1629	0.417	-1.1845	3.167	0.0688	3.8785	0.0751	-0.2315	-0.0608	0.5655	-0.2281	-0.439	-0.2307	0.7919	0.153	0.1285	-0.0627	-0.0882	0.4312	0.0276	0.2257	9.854	-27.378	50.907
16	0.7667	0.5568	0.2074	2.3	0.8654	1.8254	-0.131	-0.0195	-0.0142	0.0106	0.0375	0.0697	-0.0118	-0.137	0.0935	0.1618	-0.0061	0.0153	0.3892	0.0116	0.2426	-9.847	-36.325	47.271
17	3.1932	-0.7871	0.0562	1.7065	-0.1229	1.6873	-0.1251	-0.1333	-0.1013	0.2438	0.0649	0.1222	0.3857	-0.1634	0.0602	0.2711	-0.0352	0.0285	0.3457	0.0234	0.1927	-9.486	-49.443	48.383
18	3.7939	-1.8944	-1.3068	2.4059	1.0504	4.2112	-0.0627	-0.4023	-0.0187	0.2871	0.0309	-0.2688	0.4054	0.5271	0.0318	0.2728	0.0752	-0.0779	0.4264	0.0603	0.1208	7.326	-45.438	61.129
19	0.6649	-0.1259	-0.0924	0.8397	0.4173	2.4425	-0.0315	-0.0077	-0.1569	0.1156	-0.0092	-0.0383	0.542	0.025	0.0407	0.2332	0.0457	0.0058	0.3141	0.0359	0.2107	-1.099	-51.97	44.08
20	9.6825	-0.9097	2.0158	5.8993	0.0606	3.8203	-0.0221	0.2463	-0.4136	-0.0391	-0.006	-0.5422	0.4163	0.7122	0.028	0.278	0.034	0.0255	0.3881	0.0045	0.2716	12.651	-46.091	34.511
21	2.0292	-0.9665	0.7705	2.0574	-0.4568	2.7544	-0.1759	-0.426	0.0994	0.4992	0.1736	0.0903	-0.2674	-0.2878	0.0022	0.1827	0.0401	0.0338	0.4215	-0.0002	0.1666	-53.173	-66.711	61.278
22	1.547	-1.0508	-0.0644	3.0027	-0.1694	2.6935	-0.008	0.0723	-0.0047	-0.1399	-0.0117	0.1147	0.2507	-0.0566	0.0196	0.1637	-0.0192	0.0005	0.418	0.0131	0.2552	-49.615	-76.584	34.535
23	1.4514	1.2097	-0.339	4.2797	-3.0073	2.3716	-0.0574	0.0113	0.1521	0.1961	0.0206	0.0118	-0.225	-0.0839	0.0368	0.1915	0.0169	0.0026	0.343	-0.0049	0.2276	-45.896	-60.165	44.995
24	10.483	-9.0654	10.4116	20.3887	-1.2968	15.1202	0.7609	0.5658	0.7435	-0.6123	-0.4626	-2.508	0.8341	0.7164	-0.2983	0.0965	0.1007	0.1534	0.6093	0.3114	0.6452	-28.319	-64.606	43.328
25	3.0085	2.0572	-0.6035	2.155	-1.7882	7.1376	-0.1147	-0.3336	-0.4236	0.1378	-0.5528	-0.6548	-0.3867	1.1025	0.6675	0.2437	-0.1341	-0.1583	0.41	0.2163	0.4511	-32.695	-58.852	44.404
26	4.1975	-0.6793	-1.5706	8.1583	-1.4936	1.3279	0.0028	-0.2944	0.2728	1.1857	-0.1033	-0.19	-0.5611	0.1165	0.1005	0.5459	-0.0334	-0.107	0.2992	-0.0589	0.1817	-42.347	-57.358	57.139
27	0.685	-0.3442	0.1307	1.2411	-0.2952	1.6808	0.044	-0.0496	-0.0931	0.0005	-0.0295	0.1021	0.2459	-0.0936	-0.0145	0.1437	-0.0088	0.0078	0.3592	0.0125	0.2486	-49.186	-80.744	46.19
28	4.125	-2.0365	-0.5369	1.0551	0.3601	5.1394	-0.1275	-0.3533	0.0324	0.1302	0.0979	-0.0959	0.166	0.4467	0.0297	0.2526	-0.0252	-0.0812	0.3997	0.0632	0.1894	-33.677	-78.043	61.712
29	0.995	-0.1231	0.2142	1.3792	0.0017	2.0706	0.1151	0.0714	-0.0944	-0.0001	-0.1156	-0.1191	0.3192	0.2219	0.0005	0.1161	0.0718	0.0006	0.3548	0.031	0.2247	-37.055	-84.368	43.952
30	11.0919	-2.7902	1.4653	8.5117	-2.0029	3.4597	0.2214	0.171	0.0227	-0.1606	-0.133	-0.6881	-0.1815	0.6747	-0.0884	0.296	-0.0146	0.0726	0.3936	0.0385	0.277	-24.753	-72.748	36.045
31	0.7074	0.8967	-0.4278	2.3365	0.1192	3.1982	-0.0597	0.0952	-0.1524	-0.538	-0.1033	0.0492	0.4595	0.1565	0.163	0.4847	0.1702	-0.0467	0.4463	-0.0731	0.124	-38.04	-76.729	-3.1
32	0.8032	-0.3031	-0.0978	2.5748	-0.0829	2.296	0.0025	0.0123	-0.0482	-0.0836	-0.0149	0.1141	0.2282	-0.0657	0.0124	0.1349	0.0094	0.0022	0.4341	0.0052	0.2195	-47.896	-70.945	20.611
33	2.3884	0.2462	1.8702	2.9149	-1.8716	11.282	-0.0605	0.0427	-0.2124	-0.0989	0.0231	0.0525	-0.1088	0.1128	0.0374	0.2376	0.102	0.0306	0.3323	-0.0007	0.1707	-33.108	-80.524	15.325
34	4.1229	1.0939	-1.0707	4.7989	-1.5799	0.6629	-0.0929	0.0673	0.2517	-0.0487	0.1084	-0.1236	0.0417	0.0402	-0.0156	0.2409	0.0292	0.0512	0.5954	-0.0113	0.0683	-24.949	-71.548	20.726
35	4.9522	0.5411	3.3423	6.6579	-5.2129	8.4056	0.1644	0.9645	0.3103	-0.0914	-1.4482	-1.1477	-0.2903	2.4327	1.2837	0.2243	0.0113	0.0033	0.9795	0.3608	0.2349	-24.201	-75.86	8.505
36	0.7823	-0.1112	-0.7355	1.1565	0.5793	2.1974	-0.0922	0.1217	-0.0894	-0.2912	0.0708	0.07	0.3682	0.0387	0.0214	0.2315	0.0291	0.0067	0.4166	0.0006	0.1607	-43.724	-73.243	9.476
37	2.4734	0.8231	0.3101	1.9528	-0.0459	2.3254	0.0037	0.1542	0.0593	-0.2168	0.0256	0.0584	-0.1751	-0.0831	-0.0293	0.1854	0.0447	-0.0002	0.4239	0.0271	0.1866	-47.201	-58.196	11.062
38	2.0719	2.6268	0.4196	5.8314	3.7714	5.4314	0.1161	0.261	0.0773	-0.3485	0.1856	-0.3363	-0.489	0.6139	-0.3018	0.2363	0.043	0.1668	0.5961	0.1504	0.1654	-30.669	-58.276	-0.784
39	0.6989	-0.0176	0.1028	1.2141	0.2023	2.7584	0.0294	0.079	0.0873	-0.162	-0.0298	-0.1075	-0.2603	0.0966	0.0004	0.1243	-0.0187	0.0219	0.3774	0.0296	0.2096	-40.293	-55.806	15.186
40	3.4936	-1.46	1.16	2.5323	-0.2122	2.7764	-0.0826	0.0812	0.2356	0.217	0.012	-0.1239	-0.3256	0.0607	0.0706	0.2017	-0.0196	0.0168	0.3473	0.0186	0.2145	-43.964	-55.137	22.442

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 28
2	X-RAY DIFFRACTION	2	A	29 - 83
3	X-RAY DIFFRACTION	3	A	84 - 122
4	X-RAY DIFFRACTION	4	A	123 - 140
5	X-RAY DIFFRACTION	5	A	141 - 178
6	X-RAY DIFFRACTION	6	A	179 - 264
7	X-RAY DIFFRACTION	7	A	265 - 282
8	X-RAY DIFFRACTION	8	A	283 - 292
9	X-RAY DIFFRACTION	9	A	293 - 352
10	X-RAY DIFFRACTION	10	A	353 - 384
11	X-RAY DIFFRACTION	11	B	1 - 27
12	X-RAY DIFFRACTION	12	B	28 - 80
13	X-RAY DIFFRACTION	13	B	81 - 121
14	X-RAY DIFFRACTION	14	B	122 - 145
15	X-RAY DIFFRACTION	15	B	146 - 177
16	X-RAY DIFFRACTION	16	B	178 - 216
17	X-RAY DIFFRACTION	17	B	217 - 256
18	X-RAY DIFFRACTION	18	B	257 - 292
19	X-RAY DIFFRACTION	19	B	293 - 374
20	X-RAY DIFFRACTION	20	B	375 - 385
21	X-RAY DIFFRACTION	21	C	1 - 29
22	X-RAY DIFFRACTION	22	C	30 - 80
23	X-RAY DIFFRACTION	23	C	81 - 129
24	X-RAY DIFFRACTION	24	C	130 - 140
25	X-RAY DIFFRACTION	25	C	141 - 161
26	X-RAY DIFFRACTION	26	C	162 - 180
27	X-RAY DIFFRACTION	27	C	181 - 255
28	X-RAY DIFFRACTION	28	C	256 - 290
29	X-RAY DIFFRACTION	29	C	291 - 374
30	X-RAY DIFFRACTION	30	C	375 - 387
31	X-RAY DIFFRACTION	31	D	1 - 29
32	X-RAY DIFFRACTION	32	D	30 - 92
33	X-RAY DIFFRACTION	33	D	93 - 122
34	X-RAY DIFFRACTION	34	D	123 - 146
35	X-RAY DIFFRACTION	35	D	147 - 177
36	X-RAY DIFFRACTION	36	D	178 - 212
37	X-RAY DIFFRACTION	37	D	213 - 265
38	X-RAY DIFFRACTION	38	D	266 - 292
39	X-RAY DIFFRACTION	39	D	293 - 353
40	X-RAY DIFFRACTION	40	D	354 - 384

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