PDB-3uv7: Ec_IspH in complex with buta-2,3-dienyl diphosphate (1300)

ID or keywords:

Entry

Database: PDB / ID: 3uv7

Title

Ec_IspH in complex with buta-2,3-dienyl diphosphate (1300)

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

hydroxymethylbutenyl pyrophosphate reductase activity / 4-hydroxy-3-methylbut-2-en-1-yl diphosphate reductase / 4-hydroxy-3-methylbut-2-enyl diphosphate reductase activity / dimethylallyl diphosphate biosynthetic process / terpenoid biosynthetic process / isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway / 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: 1.6 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 29, 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_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_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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Download

PDBx/mmCIF format	3uv7.cif.gz	275.5 KB	Display	PDBx/mmCIF format
PDB format	pdb3uv7.ent.gz	223.1 KB	Display	PDB format
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Validation report

Summary document	3uv7_validation.pdf.gz	483.9 KB	Display	wwPDB validaton report
Full document	3uv7_full_validation.pdf.gz	496.2 KB	Display
Data in XML	3uv7_validation.xml.gz	30 KB	Display
Data in CIF	3uv7_validation.cif.gz	44.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uv/3uv7 ftp://data.pdbj.org/pub/pdb/validation_reports/uv/3uv7	HTTPS FTP

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Related structure data

Related structure data	3urkC 3utcC 3utdC 3uv3C 3uv6C 3uwmC 3ke8S 3dnf 3uv8 PDB Unreleased entry S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3zgn-2 3utd-1 3uv6-1 3uv3-2 4mux-1 3f7t-1 3szu-1 3utd-2 4h4e-2 3urk-1 3uv6-2 4mux-2 3kem-3 3urk-2 3ke8-2 4h4e-1 3kef-2 3zgl-2 3kef-3 3uwm-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)	70.400, 80.510, 111.730
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 oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(-0.99971, 0.009932, 0.021949), (0.010109, 0.999917, 0.007966), (-0.021868, 0.008186, -0.999727)	-65.94643, 0.31014, -0.46057

#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-0CN / buta-2,3-dien-1-yl trihydrogen diphosphate Mass: 230.050 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₈O₇P₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 475 / 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: 2.21 Å³/Da / Density % sol: 44.39 %
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: ESRF / Beamline: ID29 / Wavelength: 1 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Jul 12, 2011
Radiation	Monochromator: liquid nitrogen cooled channel-cut silicon monochromator Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.6→50 Å / Num. all: 84324 / Num. obs: 84071 / % possible obs: 99.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / R_merge(I) obs: 0.053 / Net I/σ(I): 16.3
Reflection shell	Resolution: 1.6→1.7 Å / R_merge(I) obs: 0.339 / Mean I/σ(I) obs: 4.5 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
MxCuBE		data collection
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: 1.6→50 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.951 / SU B: 3.283 / SU ML: 0.053 / Cross valid method: THROUGHOUT / ESU R: 0.105 / ESU R Free: 0.088 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20966	4204	5 %	RANDOM
R_work	0.15964	-	-	-
all	0.17	84071	-	-
obs	0.16214	79867	99.66 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 23.911 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.29 Å²	0 Å²	0 Å²
2-	-	-1.5 Å²	0 Å²
3-	-	-	1.21 Å²

Refinement step

Cycle: LAST / Resolution: 1.6→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	42	475	5290

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.023	0.019	4893
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.02	10
X-RAY DIFFRACTION	r_angle_refined_deg	2.356	1.976	6642
X-RAY DIFFRACTION	r_angle_other_deg	0.565	2.106	20
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.723	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.686	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.932	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.032	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.222	0.2	764
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.021	3670
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4
X-RAY DIFFRACTION	r_rigid_bond_restr	8.159	3	4891
X-RAY DIFFRACTION	r_sphericity_free	13.955	5	119
X-RAY DIFFRACTION	r_sphericity_bonded	8.927	5	5171

LS refinement shell

Resolution: 1.6→1.641 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.234	286	-
R_work	0.165	5476	-
obs	-	-	99.88 %

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	3.8972	-0.7456	-0.4391	0.342	0.3515	0.4339	0.0032	-0.0468	-0.1015	-0.0325	0.0209	-0.0095	-0.0032	0.0142	-0.024	0.069	-0.0052	0.0102	0.04	-0.002	0.0557	-13.245	-6.4167	-9.1902
2	2.3009	0.2259	1.0766	0.6981	-0.0195	0.5275	0.1442	-0.1023	-0.1403	-0.0562	-0.0735	-0.0107	0.0806	-0.0329	-0.0706	0.0612	0.0005	-0.0134	0.0671	-0.0072	0.0349	-29.79	-10.2178	-10.8744
3	3.3553	-0.4767	-0.6364	0.1136	0.1784	0.392	0.2794	0.3915	-0.1548	0.0049	-0.119	-0.0237	0.0639	-0.0946	-0.1605	0.0811	0.0053	-0.0862	0.1621	-0.0356	0.1319	-40.1233	-13.3986	-21.8586
4	4.7594	-0.8929	0.154	0.9489	0.4547	0.3055	0.0336	0.0477	-0.2255	-0.0489	0.005	0.005	-0.0262	0.0179	-0.0386	0.066	0.0195	-0.0018	0.0579	-0.0231	0.0402	-26.6997	-10.15	-21.5677
5	2.5281	-2.5746	1.1038	3.1321	-0.6626	0.9111	0.1181	0.3066	0.0359	-0.1441	-0.1822	-0.01	0.0193	0.224	0.0641	0.0582	0.0242	-0.0369	0.1223	-0.0362	0.0542	-37.245	-9.4638	-27.6925
6	0.2818	0.2338	0.5939	0.2014	0.4922	1.2638	0.0269	-0.0304	0.0165	0.0046	-0.0473	0.0287	0.0461	-0.059	0.0204	0.0667	0.0305	-0.0324	0.0912	-0.0335	0.0585	-41.1127	-4.7034	-20.7621
7	1.81	2.6229	-0.2052	5.7111	1.1878	1.1857	-0.0549	0.0115	0.2511	-0.2094	0.0083	0.499	-0.0892	-0.01	0.0466	0.0424	0.0387	-0.0657	0.0789	-0.0207	0.1655	-48.4445	-0.2186	-22.7784
8	0.3244	-0.2341	0.1556	0.1972	-0.225	0.5903	-0.0079	0.0113	-0.0177	0.0187	0.0055	0.0158	-0.0006	-0.0348	0.0023	0.0573	0.0054	0.0028	0.0745	-0.013	0.0433	-39.0981	-0.5802	-11.761
9	1.887	-1.6414	-0.2572	3.6557	-0.7958	0.7172	0.1013	-0.0653	0.0996	0.2271	0.0111	0.3331	-0.0707	0.013	-0.1125	0.0949	0.004	0.0874	0.0511	-0.0439	0.1463	-43.8776	15.3877	-8.9363
10	0.6677	-0.8172	-0.4839	1.3484	0.5466	0.3595	0.0346	0.0123	0.0358	-0.1388	0.0002	0.0527	-0.0191	-0.0194	-0.0348	0.076	0.0216	-0.0139	0.0502	-0.0023	0.0469	-31.0988	11.9935	-17.2433
11	0.6135	0.2351	0.0163	1.0485	0.0049	0.5627	0.0278	0.0979	0.0714	-0.0967	-0.0423	0.125	-0.1204	-0.0468	0.0145	0.0625	0.038	-0.0098	0.0358	0.0078	0.0529	-34.6167	20.9327	-16.2468
12	0.251	0.1996	0.1917	1.6663	0.0234	0.1643	0.0067	0.0155	-0.0052	0.0288	-0.01	-0.0704	-0.0154	0.0011	0.0033	0.0655	0.0162	0.0112	0.0453	-0.01	0.0407	-24.2125	14.3054	-10.0519
13	0.8932	-0.463	0.5261	1.4706	-0.7489	0.4942	0.0545	-0.005	0.0703	0.0938	-0.0176	0.1645	-0.0159	0.0057	-0.0369	0.1049	0.0125	0.0286	0.0335	-0.0205	0.0486	-29.3333	22.7816	-5.3308
14	0.4116	-0.0789	-0.2469	0.1777	0.1106	0.1752	0.0437	-0.0215	0.0255	0.0262	-0.0279	-0.0202	-0.0041	-0.0014	-0.0158	0.0584	0.0028	-0.0024	0.0643	-0.0073	0.0395	-19.4138	2.8805	-5.6315
15	0.6175	0.1302	0.1422	0.4072	0.3148	0.3457	0.0009	0.0092	0.0225	-0.0477	0.0053	-0.0908	-0.0128	-0.0225	-0.0062	0.0445	0.0038	0.0181	0.0481	-0.002	0.0708	-11.4885	0.4282	-15.5779
16	1.0877	0.3864	-0.194	0.8227	0.4266	1.5958	-0.0159	0.0508	-0.1097	-0.1228	0.058	-0.1808	0.0642	0.1381	-0.0422	0.0406	0.0153	0.0341	0.0489	-0.0127	0.0868	-2.5566	-8.451	-20.4515
17	1.2646	-0.0248	-0.003	0.4042	0.1802	0.0838	0.0285	-0.0056	-0.0192	-0.0093	-0.0092	-0.0492	0.0086	-0.0093	-0.0193	0.0623	0.0054	0.0011	0.0513	-0.0043	0.0465	-14.745	-11.6566	-13.5003
18	1.6053	-1.2538	-1.1814	2.0028	2.233	2.7106	0.0267	-0.113	-0.075	0.1618	0.0773	-0.1267	0.2317	-0.0081	-0.104	0.0492	0.0062	-0.0113	0.0653	-0.0092	0.0863	-7.6125	-11.8267	-7.5263
19	3.2131	0.5128	1.8147	0.1453	0.4347	1.3749	-0.0165	-0.158	-0.1123	0.0044	-0.0028	0.0145	0.038	-0.0628	0.0193	0.0728	-0.0152	0.007	0.0747	-0.0017	0.0309	-31.7295	-7.4455	-2.0646
20	2.0209	-2.2779	-2.72	2.823	2.2562	6.7723	-0.0811	0.2206	-0.3808	0.1569	-0.2971	0.4558	0.0504	-0.4635	0.3782	0.0695	-0.113	0.0059	0.2118	-0.024	0.1019	-44.1731	-13.8184	-8.02
21	3.4588	1.1096	-0.7651	0.823	-0.3577	0.5374	-0.0963	0.0608	-0.0257	0.0512	0.07	0.1516	-0.0048	0.0027	0.0263	0.0538	0.01	0.0193	0.0168	0.0038	0.1056	-52.5357	-6.3157	9.8524
22	0.6491	-0.3345	0.2637	0.6013	-0.3104	0.2382	0.038	0.0155	-0.0132	0.0304	-0.0091	0.0209	0.0575	-0.0011	-0.0289	0.0772	-0.0065	-0.0078	0.0464	0.0057	0.0286	-33.6619	-11.2478	17.9403
23	6.672	-1.3385	-0.69	2.6393	-2.3094	2.5998	0.0025	0.0406	-0.0932	-0.0381	0.0541	0.0723	0.044	-0.076	-0.0567	0.0841	-0.025	-0.043	0.0441	0.0179	0.0397	-33.6927	-18.0865	25.5336
24	0.2086	0.1842	0.2022	0.1718	0.1855	0.2046	0.0221	0.0114	0.0017	0.0375	-0.0047	-0.0152	0.0441	0.0136	-0.0173	0.0724	0.0021	-0.0294	0.0685	0.0009	0.0447	-24.8297	-6.0517	24.9947
25	0.403	-0.4262	-0.1499	3.9017	-2.2775	1.7791	-0.0085	0.0427	0.0452	0.0797	-0.1793	-0.3184	-0.0582	0.0829	0.1878	0.0376	-0.0236	-0.0471	0.0624	0.0152	0.0846	-18.229	2.0372	20.8728
26	0.2051	-0.0851	0.3844	0.4429	-0.1689	0.7391	0.0075	0.034	0.0083	-0.0612	-0.007	-0.092	0.0414	0.0496	-0.0004	0.0526	0.0048	-0.0085	0.0751	0.0009	0.0446	-23.1874	-4.2471	15.8769
27	1.0671	0.0235	-0.4691	4.5593	1.3803	0.6312	0.1319	0.0515	0.2467	-0.1808	0.0588	-0.2748	-0.1076	-0.0108	-0.1907	0.0492	-0.0179	0.0284	0.0552	0.0255	0.12	-23.5718	12.2601	9.0162
28	0.4584	0.819	-0.4938	2.6454	-0.7283	0.5525	0.0146	-0.0143	0.0128	0.1353	0.0167	-0.1324	-0.0017	0.0181	-0.0312	0.0675	-0.0151	-0.009	0.0471	-0.0079	0.0435	-32.9413	13.2923	16.8469
29	1.4249	0.983	-1.0706	2.7596	-0.0603	1.031	0.0161	-0.182	0.0353	0.0231	0.0414	-0.1222	0.0057	0.1805	-0.0576	0.0469	-0.0326	-0.0277	0.0603	-0.0104	0.1146	-23.6211	14.9971	17.96
30	0.4811	0.0013	0.1649	1.1813	0.0007	0.3868	0.0191	-0.0061	0.0544	0.0436	-0.0066	0.0133	-0.0478	0.0054	-0.0125	0.0602	-0.0145	0.019	0.0284	0.0015	0.0497	-37.4906	19.8063	13.6053
31	1.3931	0.0445	0.2817	1.4297	1.1024	0.8942	0.0735	0.0208	0.1071	-0.0879	-0.0006	-0.1208	-0.0508	0.0024	-0.0728	0.1006	-0.0052	0.0216	0.024	0.0228	0.0398	-36.1101	22.8654	5.5501
32	0.4924	0.3299	-0.1303	0.8476	0.3858	0.3923	-0.0094	0.0232	0.0364	-0.0302	0.0061	0.0453	-0.0128	-0.0089	0.0033	0.0576	0.0002	-0.0071	0.0559	0.014	0.047	-44.2092	3.245	6.1799
33	5.7846	1.1015	-3.8845	2.1171	-3.7481	7.5331	0.3321	0.089	0.0436	-0.0471	-0.0225	0.3144	-0.0463	0.048	-0.3096	0.0259	0.0027	-0.0124	0.0332	0.0274	0.2703	-60.5358	0.2664	8.1165
34	0.808	-0.0365	0.1915	0.4552	-0.3931	0.3912	0.0418	0.0039	0.047	0.1054	-0.005	0.0957	-0.0676	0.0304	-0.0368	0.0684	0.0042	0.0446	0.0513	0.0189	0.0879	-49.2965	0.4224	17.5194
35	0.5218	-0.8348	-0.3003	2.0579	0.4714	0.1743	0.0018	-0.0161	0.0011	0.2247	-0.0053	0.2246	-0.0042	0.0086	0.0035	0.0722	-0.0129	0.0631	0.0178	-0.0008	0.1116	-56.6758	-0.3492	18.351
36	3.531	-2.9045	3.2347	3.847	-2.0782	4.4115	-0.1342	-0.0295	-0.1048	0.5722	-0.0137	0.7228	0.3653	-0.2341	0.148	0.2271	-0.0584	0.2038	0.0316	-0.0137	0.2812	-64.1025	-8.1536	21.2283
37	0.9493	-0.1043	-0.0226	0.8651	0.139	0.0293	-0.033	0.0552	-0.0359	0.1006	0.0274	0.1494	0.0122	0.0181	0.0056	0.0421	-0.0141	0.0173	0.0481	-0.0083	0.0963	-50.9984	-11.4587	14.0305
38	1.9486	0.5938	-2.5127	2.7331	-2.2878	4.1762	-0.0297	0.086	-0.2502	-0.2095	-0.0202	0.3931	0.1513	-0.0282	0.0499	0.0284	-0.0264	-0.0252	0.107	-0.0237	0.1274	-58.0796	-11.6848	8.082
39	2.8587	-0.6351	1.2197	0.3112	-0.6324	1.3253	-0.0847	0.1428	-0.049	-0.0238	0.0014	-0.0267	0.0788	0.0435	0.0832	0.0615	0.0148	0.0113	0.0895	0.0055	0.0391	-33.1177	-7.804	3.1291
40	7.8858	2.6077	0.1191	33.885	-5.0266	4.2482	-0.0886	0.5118	0.0936	-0.4742	-0.517	-1.1234	1.3386	0.3306	0.6056	0.4733	0.0839	0.1707	0.0671	0.0554	0.0943	-22.6891	-15.8771	7.9383

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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