PDB-3urk: IspH in complex with propynyl diphosphate (1061)

ID or keywords:

Entry

Database: PDB / ID: 3urk

Title

IspH in complex with propynyl diphosphate (1061)

Components

4-hydroxy-3-methylbut-2-enyl diphosphate reductase

Keywords

OXIDOREDUCTASE / iron-sulfur protein / IspH / LytB / isoprenoid biosynthesis / non-mevalonate pathway

Function / homology

Function and homology information

4-hydroxy-3-methylbut-2-en-1-yl diphosphate reductase / 4-hydroxy-3-methylbut-2-enyl diphosphate reductase activity / dimethylallyl diphosphate biosynthetic process / isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway / terpenoid biosynthetic process / 3 iron, 4 sulfur cluster binding / 4 iron, 4 sulfur cluster binding / metal ion binding / cytosol
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.5 Å

Authors

Span, I. / Wang, K. / Wang, W. / Zhang, Y. / Bacher, A. / Eisenreich, W. / Schulz, C. / Oldfield, E. / Groll, M.

Citation

Journal: Nat Commun / Year: 2012
Title: Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Authors: Span, I. / Wang, K. / Wang, W. / Zhang, Y. / Bacher, A. / Eisenreich, W. / Li, K. / Schulz, C. / Oldfield, E. / Groll, M.

History

Deposition	Nov 22, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 5, 2012	Provider: repository / Type: Initial release
Revision 1.1	Sep 19, 2012	Group: Database references
Revision 1.2	Sep 13, 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 / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site 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_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	3urk_validation.pdf.gz	476.2 KB	Display	wwPDB validaton report
Full document	3urk_full_validation.pdf.gz	491.1 KB	Display
Data in XML	3urk_validation.xml.gz	31.5 KB	Display
Data in CIF	3urk_validation.cif.gz	46.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ur/3urk ftp://data.pdbj.org/pub/pdb/validation_reports/ur/3urk	HTTPS FTP

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Related structure data

Related structure data	3utcC 3utdC 3uv3C 3uv6C 3uv7C 3uwmC 3ke8S 3dnf 3uv8 PDB Unreleased entry S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4mux-2 4mux-1 4mv0-2 4muy-1 3kef-2 3uv6-1 4h4e-2 3uv7-1 3uwm-1 3uv3-1 3kel-3 4eb3-2 3szl-1 3utd-1 3zgl-1 4muy-2 3uv7-2 3kem-2 4mv5-1 3szu-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

Related structure data

3uv8
PDB Unreleased entry

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase

B: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase

hetero molecules

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

1

A: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase

hetero molecules

defined by author&software
36.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase

hetero molecules

defined by author&software
36.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	70.630, 80.570, 111.860
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: MET / Beg label comp-ID: MET / End auth comp-ID: ARG / End label comp-ID: ARG / Refine code: 4 / Auth seq-ID: 1 - 309 / Label seq-ID: 9 - 317

Dom-ID	Auth asym-ID	Label asym-ID
1	A	A
2	B	B

#1: Protein	4-hydroxy-3-methylbut-2-enyl diphosphate reductase Mass: 35790.512 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: ispH, lytB, yaaE, b0029, JW0027 / Plasmid: pQE30 / Production host: Escherichia coli (E. coli) / Strain (production host): XL1 blue / References: UniProt: P62623, EC: 1.17.1.2
#2: Chemical	ChemComp-SF4 / IRON/SULFUR CLUSTER Mass: 351.640 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe₄S₄
#3: Chemical	ChemComp-0CG / prop-2-yn-1-yl trihydrogen diphosphate Mass: 216.023 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₆O₇P₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 565 / 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: 2.22 Å³/Da / Density % sol: 44.67 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1 M BIS-TRIS, 0.2 M ammonia sulfate, 25% PEG3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Aug 5, 2010
Radiation	Monochromator: double-crystal fixed-exit monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.5→47.98 Å / Num. all: 103709 / Num. obs: 102672 / % possible obs: 99 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / R_merge(I) obs: 0.059 / Net I/σ(I): 13.7
Reflection shell	Resolution: 1.5→1.6 Å / R_merge(I) obs: 0.429 / Mean I/σ(I) obs: 4.2 / % possible all: 97.6

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Processing

Software

Name	Version	Classification
XDS		data scaling
REFMAC	5.5.0072	refinement
XDS		data reduction
XSCALE		data scaling
REFMAC	5.5.0072	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3KE8

3ke8

Resolution: 1.5→47.98 Å / Cor.coef. F_o:F_c: 0.969 / Cor.coef. F_o:F_c free: 0.952 / SU B: 2.513 / SU ML: 0.043 / Cross valid method: THROUGHOUT / ESU R: 0.083 / ESU R Free: 0.076 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21154	5062	5 %	RANDOM
R_work	0.16121	-	-	-
obs	0.16368	96162	100 %	-
all	-	101224	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 17.619 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.35 Å²	0 Å²	0 Å²
2-	-	-1.14 Å²	0 Å²
3-	-	-	0.79 Å²

Refinement step

Cycle: LAST / Resolution: 1.5→47.98 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	40	565	5378

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.026	0.022	4891
X-RAY DIFFRACTION	r_angle_refined_deg	2.323	1.975	6640
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.57	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.1	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.472	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.373	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.255	0.2	764
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.021	3664
X-RAY DIFFRACTION	r_mcbond_it	2.393	1.5	3075
X-RAY DIFFRACTION	r_mcangle_it	3.35	2	4965
X-RAY DIFFRACTION	r_scbond_it	4.852	3	1816
X-RAY DIFFRACTION	r_scangle_it	6.949	4.5	1651
X-RAY DIFFRACTION	r_rigid_bond_restr	2.959	3	4891
X-RAY DIFFRACTION	r_sphericity_free	10.776	3	565
X-RAY DIFFRACTION	r_sphericity_bonded	5.882	3	4815

Refine LS restraints NCS

Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / Number: 2403 / Refine-ID: X-RAY DIFFRACTION

Type	Rms dev position (Å)	Weight position
medium positional	0.41	0.5
medium thermal	1.89	2

LS refinement shell

Resolution: 1.5→1.538 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.268	351	-
R_work	0.206	6665	-
obs	-	-	100 %

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	0.3566	-0.0234	-0.1344	0.1171	0.175	0.2909	0.0064	-0.06	-0.0206	0.0208	0.0057	-0.0107	0.0282	0.0231	-0.0121	0.013	0.0026	-0.0116	0.0145	0.0039	0.0166	-11.939	-6.892	-8.35
2	1.1887	-0.0447	0.5592	0.5285	-0.1013	0.2754	0.0815	-0.0581	-0.088	-0.0271	-0.036	0.023	0.0426	-0.0202	-0.0455	0.0086	0.0029	-0.0103	0.0225	-0.0068	0.0134	-29.559	-10.13	-10.532
3	1.5314	-0.3907	0.4194	0.2532	0.1832	0.8381	0.1698	0.2743	-0.1566	-0.0766	-0.1441	0.0705	0.0348	-0.0788	-0.0257	0.0433	0.0407	-0.0406	0.0851	-0.0373	0.0414	-39.988	-12.618	-22.006
4	2.1549	-0.7875	0.0216	0.7652	0.3241	0.2317	0.0366	0.0517	-0.1659	-0.0678	-0.0261	0.051	-0.0349	-0.0013	-0.0105	0.0173	0.0138	-0.0087	0.0161	-0.012	0.0176	-26.263	-9.977	-22.02
5	2.9316	-1.6671	0.8451	1.5202	-0.396	0.4488	0.0873	0.4314	-0.0006	-0.1322	-0.1775	-0.0218	0.0113	0.0816	0.0902	0.0456	0.0127	-0.0172	0.1158	-0.0483	0.0659	-37.455	-9.319	-27.899
6	0.4141	0.2288	0.4951	0.6867	0.3778	0.899	0.0247	0.0124	0.0018	-0.0325	-0.0474	0.0904	0.0135	-0.0147	0.0227	0.016	0.0171	-0.0196	0.0297	-0.0207	0.0287	-40.996	-4.023	-20.57
7	1.492	0.8363	0.2703	2.2694	0.5059	1.6891	-0.0293	0.0536	0.0824	-0.0187	0.0244	0.3296	-0.0237	-0.1194	0.0049	0.0219	0.0223	-0.0325	0.0351	-0.025	0.0984	-48.301	0.109	-22.472
8	0.2446	0.2561	0.0903	0.5532	0.4174	0.5607	0.0082	-0.0299	0.0573	0.0339	-0.0505	0.0907	0.0446	-0.0333	0.0423	0.009	0.0048	-0.0039	0.0186	-0.0186	0.0303	-38.579	0.245	-10.78
9	1.2336	0.3193	0.4039	5.4536	-0.7756	1.2848	0.0807	-0.1125	0.1486	0.2476	-0.0615	0.5044	0.0434	-0.0908	-0.0192	0.02	-0.0068	0.0181	0.0253	-0.043	0.1188	-43.78	15.718	-9.115
10	0.1662	-0.13	-0.1482	0.8428	0.2347	0.1654	0.008	0.0279	0.0256	-0.0971	0.0028	0.0591	-0.0242	-0.0249	-0.0108	0.03	0.011	-0.0183	0.0145	0.0005	0.0179	-30.522	11.492	-17.742
11	0.6079	0.5015	-0.022	1.7344	0.1125	0.4255	-0.0003	0.0577	0.0605	-0.2055	-0.0441	0.1741	-0.1014	-0.0283	0.0444	0.0492	0.0177	-0.028	0.0126	-0.0044	0.0233	-34.123	21.183	-16.36
12	0.4049	-0.1034	0.0684	1.3424	-0.0217	0.0116	0.0191	-0.0151	0.0266	0.0111	-0.0237	-0.0493	0.0031	-0.0025	0.0046	0.0143	0.0083	-0.0047	0.0078	-0.0041	0.0061	-23.445	14.319	-9.777
13	0.6338	-0.2442	0.4571	0.6924	-0.8799	1.1577	0.066	-0.0375	0.0763	0.018	-0.0255	0.0538	-0.0032	0.0218	-0.0405	0.0289	0.0008	0.0119	0.0093	-0.014	0.0282	-29.757	22.413	-4.603
14	0.4004	-0.3526	-0.1715	0.4593	0.0551	0.1411	0.0132	-0.0329	0.0306	0.0083	0.0001	-0.0251	-0.0155	0.0238	-0.0133	0.0143	-0.0038	-0.0059	0.0258	-0.0085	0.0087	-19.395	2.87	-5.289
15	0.3473	0.1073	0.0039	0.3037	0.1718	0.1676	0.0074	0.0191	0.0174	-0.0345	0.0036	-0.0601	-0.0232	-0.0188	-0.011	0.007	0.0002	0.0124	0.0064	-0.0076	0.0446	-11.23	0.534	-15.951
16	1.3164	0.2654	-0.1717	0.867	0.5449	1.9259	-0.0031	0.0591	-0.089	-0.1326	0.0728	-0.1594	0.0874	0.1301	-0.0698	0.0446	0.0019	0.028	0.0133	-0.0126	0.0359	-3.144	-8.858	-21.007
17	0.4784	0.0176	-0.1358	0.2835	0.1805	0.1621	0.0081	-0.0152	-0.0324	0.0206	-0.0048	-0.0238	0.0133	-0.001	-0.0033	0.0111	0.003	-0.0036	0.0092	-0.001	0.0116	-14.628	-12.049	-13.391
18	0.5228	-0.1361	0.0087	0.5662	0.1149	0.1908	-0.029	-0.1028	-0.066	0.062	0.0474	-0.1009	0.0326	-0.0136	-0.0185	0.039	0.0263	-0.0169	0.0372	0.0008	0.0382	-8.101	-11.928	-7.531
19	1.751	0.1909	1.1067	0.2667	0.5884	1.5896	-0.0317	-0.1406	-0.0759	0.0193	-0.0102	0.0392	0.0244	-0.0774	0.0418	0.0102	-0.0048	0.006	0.0247	0.0073	0.0131	-32.112	-7.154	-1.887
20	2.4378	-1.5904	-1.9385	7.4348	3.7809	2.6417	0.0389	0.0093	-0.1708	0.3081	-0.2707	0.3879	0.0814	-0.1206	0.2317	0.022	-0.0141	0.0145	0.0174	-0.0115	0.0477	-44.288	-13.776	-8.089
21	0.2149	-0.0178	-0.214	0.2956	-0.1329	0.3083	-0.0025	0.0372	-0.0276	-0.0357	0.0151	0.0893	0.0255	-0.037	-0.0125	0.0157	-0.005	-0.0107	0.0151	0.0062	0.0399	-53.836	-6.708	9.101
22	0.3529	-0.1704	0.1299	0.3444	-0.1271	0.1225	0.0095	0.0193	-0.0185	0.0368	0.0066	0.0159	0.0299	-0.0027	-0.0161	0.0395	-0.0026	-0.0071	0.0035	0.0016	0.0043	-34.266	-10.975	18.033
23	1.8251	0.6475	-0.0074	2.253	-2.2595	2.5183	0.0645	-0.0517	-0.16	0.0206	0.0548	0.0411	0.0108	-0.0909	-0.1193	0.0429	-0.0062	-0.0259	0.0054	0.0108	0.0287	-33.541	-17.89	25.72
24	0.1855	0.0932	0.1877	0.2059	0.0026	0.3646	0.0172	0.017	-0.0011	-0.005	0.0088	0.0027	0.0527	0.0264	-0.026	0.0206	0.0038	-0.0152	0.0095	-0.0062	0.0149	-24.49	-5.693	25.077
25	0.3668	-0.4863	-0.3113	2.4397	-0.9812	1.3731	-0.0314	0.0064	0.0767	0.0747	-0.058	-0.2678	-0.0175	0.0466	0.0894	0.0146	-0.0106	-0.0267	0.0135	0.0171	0.0587	-18.571	2.706	20.85
26	0.0507	-0.0186	0.1161	0.0222	0.0139	0.509	0.0044	0.0316	0.0242	0.0067	-0.0082	-0.017	0.0537	0.0672	0.0038	0.0163	-0.0002	-0.0093	0.0321	0.0169	0.0412	-23.687	-3.771	15.113
27	0.7031	0.0835	-0.3801	2.4928	0.5814	0.6383	0.0483	0.0547	0.0973	-0.0999	0.0322	-0.2338	0.0076	-0.0132	-0.0805	0.0523	-0.0012	0.0468	0.0154	0.0212	0.0972	-23.751	12.023	8.968
28	0.2258	0.0452	-0.1099	1.0506	-0.2306	0.1715	-0.0241	-0.0059	0.0478	0.1299	0.0272	-0.1114	-0.0176	-0.0103	-0.0032	0.0346	-0.0049	-0.0187	0.0078	-0.0054	0.0246	-33.317	13.272	17.113
29	0.8899	0.1893	-0.8043	2.2084	-0.0868	0.756	-0.035	-0.1293	0.0485	0.1592	0.0541	-0.165	0.0216	0.1226	-0.0191	0.0373	0.001	-0.0455	0.0285	-0.0033	0.0614	-24.028	14.928	18.271
30	0.3577	0.0137	0.0865	1.0416	-0.1882	0.191	0.016	0.0057	0.0516	0.0985	0.0003	-0.0106	-0.0305	-0.0071	-0.0163	0.0236	-0.0026	0.0112	0.0019	0.001	0.0201	-38.234	19.788	13.323
31	0.9934	0.0254	0.132	0.8568	1.003	1.1849	0.0529	0.0254	0.066	-0.0347	0.0073	-0.0592	-0.0356	0.01	-0.0603	0.0217	0.0033	0.0151	0.0016	0.0044	0.0194	-36.123	22.851	5.234
32	0.3269	0.1508	-0.2068	0.4384	0.1638	0.3131	-0.0164	0.0293	0.019	-0.0222	0.016	0.026	-0.0003	-0.0154	0.0004	0.0107	-0.0049	-0.0034	0.0126	0.0082	0.0079	-44.27	3.181	5.705
33	0.5159	-0.4678	-0.4578	1.766	0.1639	2.433	0.0388	0.0327	-0.0606	-0.1022	0.0017	0.2633	-0.1048	-0.1083	-0.0405	0.0104	0.0009	-0.0132	0.0199	0.007	0.0485	-60.36	0.583	7.849
34	1.0518	-0.1774	0.1438	0.5493	-0.3167	0.1925	0.0017	-0.0205	0.0413	0.0838	0.0181	0.0574	-0.0389	-0.0084	-0.0198	0.023	0.0025	0.0212	0.0055	0.0031	0.0226	-49.303	0.302	17.967
35	0.5388	-0.6998	0.1657	1.7647	-0.3537	0.4526	0.0044	-0.0056	-0.0049	0.1568	0.0184	0.197	-0.0136	-0.0208	-0.0228	0.0316	0.0017	0.0375	0.0011	0.0025	0.0452	-56.786	-0.771	18.676
36	3.248	-0.8408	2.2031	1.0884	-0.3299	5.2959	-0.1228	-0.1575	0.0006	0.2515	0.0565	0.3291	0.1525	-0.3688	0.0663	0.0736	-0.001	0.092	0.0296	0.012	0.1447	-64.236	-8.2	21.44
37	0.3917	-0.0365	0.0353	0.7842	0.1321	0.2288	-0.0101	0.0431	-0.0557	0.0196	0.0326	0.0648	0.0215	0.0264	-0.0225	0.0085	-0.0018	0.0016	0.0111	-0.0015	0.0292	-51.112	-11.907	13.974
38	2.3113	0.8577	-2.1676	2.6498	-2.4082	3.5401	-0.0741	0.2316	-0.2044	-0.1788	0.0684	0.2614	0.2192	-0.1455	0.0057	0.0196	-0.0039	-0.0081	0.0388	-0.0203	0.0737	-57.738	-11.487	7.641
39	0.3096	-0.0595	0.2448	0.0544	-0.229	0.9669	-0.0356	0.1019	-0.0147	-0.0159	-0.0197	-0.0125	0.0719	0.0875	0.0553	0.032	-0.0231	0.0108	0.0676	-0.0101	0.0095	-33.389	-7.793	3.067
40	4.0434	2.3977	-0.434	7.6495	-0.8711	3.2686	-0.1312	0.2365	-0.0049	-0.2053	0.061	-0.2384	0.2747	0.1296	0.0702	0.0296	0.0085	0.0093	0.0244	0.0055	0.0097	-22.92	-15.898	7.745

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 7
2	X-RAY DIFFRACTION	2	A	8 - 24
3	X-RAY DIFFRACTION	3	A	25 - 37
4	X-RAY DIFFRACTION	4	A	38 - 49
5	X-RAY DIFFRACTION	5	A	50 - 64
6	X-RAY DIFFRACTION	6	A	65 - 77
7	X-RAY DIFFRACTION	7	A	78 - 89
8	X-RAY DIFFRACTION	8	A	90 - 103
9	X-RAY DIFFRACTION	9	A	104 - 114
10	X-RAY DIFFRACTION	10	A	115 - 127
11	X-RAY DIFFRACTION	11	A	128 - 162
12	X-RAY DIFFRACTION	12	A	163 - 181
13	X-RAY DIFFRACTION	13	A	182 - 193
14	X-RAY DIFFRACTION	14	A	194 - 210
15	X-RAY DIFFRACTION	15	A	211 - 246
16	X-RAY DIFFRACTION	16	A	247 - 261
17	X-RAY DIFFRACTION	17	A	262 - 280
18	X-RAY DIFFRACTION	18	A	281 - 297
19	X-RAY DIFFRACTION	19	A	298 - 304
20	X-RAY DIFFRACTION	20	A	305 - 309
21	X-RAY DIFFRACTION	21	B	1 - 7
22	X-RAY DIFFRACTION	22	B	8 - 49
23	X-RAY DIFFRACTION	23	B	50 - 54
24	X-RAY DIFFRACTION	24	B	55 - 76
25	X-RAY DIFFRACTION	25	B	77 - 86
26	X-RAY DIFFRACTION	26	B	87 - 100
27	X-RAY DIFFRACTION	27	B	101 - 112
28	X-RAY DIFFRACTION	28	B	113 - 127
29	X-RAY DIFFRACTION	29	B	128 - 140
30	X-RAY DIFFRACTION	30	B	141 - 181
31	X-RAY DIFFRACTION	31	B	182 - 193
32	X-RAY DIFFRACTION	32	B	194 - 207
33	X-RAY DIFFRACTION	33	B	208 - 216
34	X-RAY DIFFRACTION	34	B	217 - 235
35	X-RAY DIFFRACTION	35	B	236 - 248
36	X-RAY DIFFRACTION	36	B	249 - 261
37	X-RAY DIFFRACTION	37	B	262 - 280
38	X-RAY DIFFRACTION	38	B	281 - 297
39	X-RAY DIFFRACTION	39	B	298 - 305
40	X-RAY DIFFRACTION	40	B	306 - 310

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