PDB-4mux: IspH in complex with pyridin-3-ylmethyl diphosphate

ID or keywords:

Entry

Database: PDB / ID: 4mux

Title

IspH in complex with pyridin-3-ylmethyl diphosphate

Components

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

Keywords

OXIDOREDUCTASE /

Iron-sulfur protein /

Reductase / pyridin-3-ylmethyl diphosphate /

Cytosol

Function / homology

4-hydroxy-3-methylbut-2-enyl diphosphate reductase, catalytic domain / Rossmann fold - #11270 / Cobalt-precorrin-4 Transmethylase; domain 1 /

Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta / pyridin-3-ylmethyl trihydrogen diphosphate /

IRON/SULFUR CLUSTER /

:

Function and homology information

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 1.7 Å

Authors

Span, I. / Eisenreich, W. / Bacher, A. / Oldfield, E. / Groll, M.

Citation

Journal: J.Am.Chem.Soc. / Year: 2014
Title: Insights into the Binding of Pyridines to the Iron-Sulfur Enzyme IspH.
Authors: Span, I. / Wang, K. / Eisenreich, W. / Bacher, A. / Zhang, Y. / Oldfield, E. / Groll, M.

History

Deposition	Sep 23, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 18, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jul 9, 2014	Group: Database references
Revision 1.2	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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	4mux.cif.gz	258.4 KB	Display	PDBx/mmCIF format
PDB format	pdb4mux.ent.gz	210.4 KB	Display	PDB format
PDBx/mmJSON format	4mux.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mu/4mux ftp://data.pdbj.org/pub/pdb/validation_reports/mu/4mux	HTTPS FTP

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Related structure data

Related structure data	4muyC 4mv0C 4mv5C 3dnf 3f7t 3ke8 C: citing same article (ref.)
Similar structure data	4eb3-2 3urk-1 3uv7-2 4h4e-2 3uv7-1 3szo-2 3zgn-2 4h4d-2 3uwm-1 3ke8-2 3uv3-1 3utd-1 4h4e-1 3uwm-2 4h4c-2 3f7t-2 3szl-2 3zgl-2 3szu-1 3zgn-1 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 - HomologyF&H Search

Related structure data

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

73.5 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
36.7 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
36.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	69.780, 80.820, 111.250
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	4-hydroxy-3-methylbut-2-enyl diphosphate reductase / Mass: 36107.941 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K-12 / Gene: ECDH1ME8569_0026, ispH / Plasmid: pQE30 / Production host: Escherichia coli (E. coli) / Strain (production host): XL-1 blue References: UniProt: C9QSC3, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase
#2: Chemical	ChemComp-SF4 / IRON/SULFUR CLUSTER / Iron–sulfur cluster Mass: 351.640 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe₄S₄
#3: Chemical	ChemComp-2E4 / pyridin-3-ylmethyl trihydrogen diphosphate Mass: 269.086 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₉NO₇P₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 254 / 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: 2.17 Å³/Da / Density % sol: 43.37 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1 M BIS-TRIS, 0.2 M ammonium 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: Dec 5, 2012
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: 1.7→40 Å / Num. all: 69828 / Num. obs: 66547 / % possible obs: 95.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 5.3 % / R_sym value: 0.052 / Net I/σ(I): 14.44
Reflection shell	Resolution: 1.7→1.8 Å / Mean I/σ(I) obs: 2.38 / R_sym value: 0.574 / % possible all: 95.2

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Processing

Software

Name	Version	Classification
XDS		data scaling
REFMAC	5.7.0029	refinement
XDS		data reduction
XSCALE		data scaling
REFMAC	5.7.0029	phasing

Refinement

Resolution: 1.7→10 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.954 / SU B: 7.76 / SU ML: 0.122 / Cross valid method: THROUGHOUT / ESU R: 0.126 / ESU R Free: 0.121 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24116	3308	5 %	RANDOM
R_work	0.20722	-	-	-
obs	0.20892	62840	95.05 %	-

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: 38.64 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.64 Å²	-0 Å²	0 Å²
2-	-	-2.36 Å²	-0 Å²
3-	-	-	-1.28 Å²

Refinement step

Cycle: LAST / Resolution: 1.7→10 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	48	254	5075

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.019	4914
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	4759
X-RAY DIFFRACTION	r_angle_refined_deg	1.793	1.978	6675
X-RAY DIFFRACTION	r_angle_other_deg	0.842	3	10922
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.818	5	621
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.009	24.211	228
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.942	15	856
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.639	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.144	0.2	766
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	5577
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1077
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	1.505	2.024	2478
X-RAY DIFFRACTION	r_mcbond_other	1.505	2.023	2477
X-RAY DIFFRACTION	r_mcangle_it	2.236	3.029	3095
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.361	2.372	2436
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.702→1.745 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.35	236	-
R_work	0.347	4474	-
obs	-	-	95.87 %

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	5.5352	0.5267	-0.3894	0.0823	0.1953	1.722	-0.0433	0.4937	-0.494	0.0434	0.0053	-0.0514	0.3144	-0.325	0.038	0.2576	-0.0759	0.004	0.0971	-0.0304	0.1691	-27.7999	-8.7608	7.6843
2	1.4406	-1.8376	-0.3749	2.3745	0.4779	0.1006	0.0672	0.0586	-0.1985	-0.0136	-0.1101	0.2081	-0.0136	0.001	0.0429	0.323	-0.0309	-0.0517	0.1241	0.0176	0.1648	-5.2539	-9.8656	11.0791
3	3.8529	1.8117	-1.0957	0.8626	-0.5211	0.3192	0.1799	-0.4418	-0.2728	0.0876	-0.2556	-0.1456	-0.0525	0.1469	0.0758	0.2542	-0.0264	-0.1122	0.2671	0.1174	0.1107	5.001	-13.2297	21.85
4	2.4765	1.567	-0.1547	3.3307	-0.5555	0.0998	0.0949	0.0723	-0.1993	0.2679	-0.0591	0.0679	-0.0514	0.0126	-0.0358	0.321	-0.0553	-0.0137	0.0687	0.0304	0.1165	-8.1406	-9.9432	21.5563
5	3.458	-0.0379	1.3506	6.0229	-3.0008	2.0087	0.0899	-0.8326	0.0189	0.6141	-0.2883	-0.3529	-0.2815	-0.1675	0.1984	0.3846	-0.1535	-0.0998	0.2578	0.0471	0.0537	2.4682	-9.4578	27.7062
6	7.0059	-1.5706	4.0342	3.2161	-3.178	4.1303	0.6473	-0.2489	-0.4444	0.1572	-0.5556	-0.1178	0.1414	0.3322	-0.0918	0.2499	-0.1022	-0.0785	0.1584	0.0763	0.0548	6.1951	-5.147	20.7792
7	10.6759	-6.1687	0.0021	6.1342	-4.5628	8.0986	-0.007	-0.2774	0.9081	0.025	-0.2227	-0.6647	-0.0164	0.6701	0.2297	0.2851	-0.139	-0.2638	0.1293	0.1224	0.3258	13.3478	-0.0894	22.4643
8	0.1895	-0.3472	-0.2808	3.4124	-1.1088	1.4874	0.0975	0.0705	0.0215	-0.2017	-0.1606	-0.1896	-0.0285	-0.046	0.0631	0.2165	-0.0139	-0.0309	0.1209	0.042	0.1361	3.7894	-0.3519	11.6255
9	4.2236	-1.0465	-2.4388	3.0509	2.3713	2.5354	0.5255	0.166	0.2982	-0.1101	-0.1301	-0.4923	-0.2571	-0.1481	-0.3954	0.2349	-0.018	0.1013	0.0867	0.1484	0.3872	8.9167	15.0576	9.178
10	1.0247	1.5638	-1.6731	5.7656	-3.371	2.9307	0.0801	-0.0058	0.0363	0.3483	-0.0578	-0.0888	-0.1843	0.0128	-0.0223	0.2535	-0.0839	0.0001	0.0817	-0.0172	0.1289	-4.1562	12.2323	17.3761
11	1.3762	-1.1065	0.3841	3.6103	0.0287	0.3557	0.0047	-0.0767	0.0736	0.3969	-0.0702	-0.3781	-0.1784	0.0182	0.0655	0.36	-0.1115	-0.0685	0.0441	-0.0081	0.1734	-0.4688	21.1449	16.3506
12	0.583	0.0104	-0.2234	2.8815	1.5836	0.9638	0.0316	0.037	0.0771	-0.0005	-0.0582	0.1152	-0.0263	-0.0269	0.0266	0.2811	-0.0414	0.0301	0.081	0.0033	0.1522	-10.3241	14.2783	10.1974
13	1.3495	0.384	0.1249	3.9309	1.8489	0.8727	0.1453	-0.0324	0.0253	-0.274	-0.0469	-0.2185	-0.1241	-0.0233	-0.0984	0.3111	-0.0581	0.0244	0.0658	0.0351	0.1239	-5.6885	22.735	5.1613
14	0.1921	0.3506	-0.0144	1.1053	0.3763	0.3845	0.0618	0.0454	0.0818	0.1528	-0.0173	0.0834	0.0457	-0.0415	-0.0445	0.2425	-0.0109	0.0074	0.1226	0.0168	0.1855	-15.9184	2.7212	5.9717
15	2.8523	-1.2359	0.2893	1.0008	-0.9596	1.5889	0.0198	-0.0742	0.0634	0.0645	0.0339	0.0627	-0.0331	-0.0381	-0.0537	0.3093	-0.0489	0.0939	0.0233	-0.0483	0.2031	-23.5785	0.3709	15.7068
16	0.0986	0.0562	0.3217	0.2796	-0.6125	4.0519	-0.032	-0.0453	0.0572	-0.0481	0.0175	0.1754	0.3347	-0.3468	0.0146	0.3111	-0.0823	0.1561	0.0864	-0.0096	0.3155	-32.5413	-8.6989	20.2866
17	1.2342	0.9098	-0.5921	2.0449	0.0842	1.4505	0.0808	0.0342	-0.1428	0.1544	-0.0546	0.0058	0.105	0.0956	-0.0262	0.2898	-0.0403	0.0378	0.0394	-0.0256	0.1521	-20.2379	-11.6262	13.7127
18	3.226	1.8136	-3.1722	2.7675	-4.1239	6.31	0.2292	0.1675	-0.1046	-0.1933	-0.0292	0.243	0.2599	-0.0147	-0.2	0.2345	-0.057	0.0309	0.0751	-0.058	0.2299	-27.4646	-11.6947	7.9964
19	7.34	0.3948	2.8831	0.137	-0.0921	1.6714	-0.1011	0.2147	-0.1033	-0.0838	0.0114	-0.0624	0.1671	0.084	0.0897	0.2398	0.0136	0.0092	0.1293	0.0033	0.1279	-3.2018	-7.4959	2.349
20	15.2547	7.0061	-9.248	12.4612	-6.9969	6.4261	0.0857	-0.1792	-0.4666	-0.1458	-0.5342	-0.7278	-0.0078	0.2448	0.4485	0.1322	0.0673	-0.0469	0.1147	0.0813	0.1576	9.2254	-13.5653	8.0699
21	4.1626	-1.0212	-0.1223	1.3031	-0.1072	0.5056	-0.0366	-0.2682	-0.3484	0.0312	-0.0103	-0.2555	0.1411	0.0954	0.0469	0.2397	0.0487	-0.0153	0.0581	0.0391	0.2447	23.5213	-8.8346	-8.0295
22	1.6333	0.8463	0.2543	0.9156	0.4798	0.3052	0.0387	0.0183	-0.0356	0.0526	-0.0297	-0.0199	0.0909	-0.016	-0.009	0.3323	0.0377	-0.0396	0.0429	-0.0105	0.1095	-1.3312	-11.1366	-17.6266
23	8.773	-1.7533	-0.9764	1.3281	-2.0206	5.2387	0.1825	-0.0005	-0.0607	-0.1187	-0.0198	0.0924	0.2497	0.1296	-0.1628	0.1755	0.0387	-0.0438	0.1087	-0.0244	0.0709	-1.211	-17.7313	-25.3743
24	2.1288	0.7934	1.7412	1.8059	0.9348	1.5417	0.0251	0.0967	0.0435	-0.0353	-0.0056	0.0443	0.1164	0.0475	-0.0196	0.3095	0.0099	-0.0455	0.086	0.0092	0.0896	-10.2399	-6.334	-24.5956
25	4.8097	1.462	-1.9231	3.171	3.369	6.5082	-0.2604	-0.2653	0.1755	-0.1227	-0.1198	0.3828	0.0293	0.0437	0.3802	0.1997	0.0509	-0.0853	0.0307	0.007	0.215	-16.5641	2.2714	-20.4
26	2.3166	1.2933	1.8368	0.78	0.9211	3.0264	0.0298	-0.1148	0.1315	0.0897	-0.0441	0.1095	0.2236	-0.091	0.0144	0.2334	0.0031	-0.0266	0.0821	0.0068	0.1228	-11.5995	-4.1192	-15.7344
27	6.6148	-1.2503	-2.0951	4.8445	-0.4262	0.8123	0.3179	-0.3835	0.4217	-0.0638	-0.1131	0.3819	-0.0855	0.1609	-0.2048	0.1757	0.0268	0.0072	0.0767	-0.0719	0.2576	-11.1316	11.8631	-8.6596
28	1.4931	-1.163	-1.1696	3.9102	1.8016	1.1804	0.003	0.0939	0.1249	-0.2475	-0.0069	0.2531	-0.0778	-0.051	0.0039	0.2863	0.0603	-0.0175	0.0711	0.0369	0.1222	-1.5857	13.246	-16.7888
29	3.1792	-2.1436	-0.271	6.9603	-0.1828	0.4457	0.0475	0.4451	0.1488	0.072	-0.1708	0.3816	0.071	-0.1616	0.1232	0.1995	0.0397	-0.0459	0.1267	-0.0191	0.2191	-10.9487	14.9101	-18.0527
30	0.6141	0.0326	0.1473	1.9218	0.0078	0.6727	0.0279	0.0195	0.0913	-0.0795	-0.0044	0.0673	-0.1399	0.0112	-0.0235	0.2971	0.0365	0.0284	0.0262	0.0115	0.1533	2.1702	19.7298	-13.4637
31	3.6132	-0.8596	1.8732	2.042	-1.3858	1.4523	-0.0288	0.0234	0.1976	0.1739	0.0267	0.1546	-0.096	-0.0037	0.0021	0.3008	0.0436	0.0304	0.0365	-0.0443	0.1202	1.3624	22.7644	-5.271
32	0.8564	-0.8442	-0.1533	1.1088	-0.1421	0.3619	0.1079	0.0217	-0.0345	-0.0876	-0.1032	0.0237	0.001	0.0472	-0.0047	0.2635	0.0065	-0.0134	0.1036	0.0098	0.1437	9.3755	2.9931	-6.2736
33	5.4247	0.6909	-0.1978	4.3208	5.7168	7.7985	0.759	-0.5264	0.0594	-0.299	-0.2198	-0.399	-0.5547	-0.174	-0.5391	0.2391	0.0228	0.0676	0.1319	0.0547	0.2428	25.047	0.1426	-8.0292
34	3.9534	0.2466	-0.3475	0.1194	0.0044	0.0374	0.0038	0.2187	0.107	-0.1396	0.027	-0.1012	-0.0334	-0.0139	-0.0308	0.3392	0.0337	0.0751	0.0506	-0.0067	0.1597	14.6468	0.0242	-17.2239
35	3.6094	0.5227	-0.3442	1.1103	-0.2478	0.0752	0.0105	0.4159	0.1454	-0.3937	-0.0828	-0.5363	0.0817	0.0022	0.0723	0.3543	0.0915	0.1608	0.1207	0.0364	0.3625	21.9795	-0.0648	-17.7379
36	3.6414	-0.2187	5.112	2.9471	1.9315	8.9116	0.3266	0.1014	-0.1652	-0.1526	0.1222	-0.3925	0.3783	0.2288	-0.4488	0.2073	0.0939	0.1402	0.0784	-0.0115	0.3339	29.2847	-8.6201	-20.7933
37	2.7845	-1.5441	0.4406	3.1743	-0.71	0.5245	0.2326	-0.033	-0.3046	-0.3766	-0.1213	-0.0671	0.0436	-0.016	-0.1112	0.265	0.0704	-0.0223	0.0374	-0.015	0.2137	15.976	-11.5991	-13.9576
38	5.0866	-1.6462	-4.9989	4.292	4.4841	7.1149	0.2378	-0.2455	-0.3523	0.2872	-0.0702	-0.6118	0.0546	0.103	-0.1676	0.2338	0.1069	-0.0229	0.1455	0.0477	0.2442	23.1348	-11.765	-8.3063
39	3.3256	-1.176	0.824	0.4967	0.0025	1.352	-0.09	-0.2719	-0.0147	0.063	0.0414	0.0089	0.2039	-0.1477	0.0486	0.2816	0.0174	-0.0091	0.1626	0.0297	0.1516	-1.8421	-7.8341	-3.0455
40	10.6566	-2.9193	-3.615	7.8436	-6.484	9.1664	-0.1114	-0.5501	-0.0541	-0.2292	0.1923	0.1383	0.3308	0.1157	-0.0809	0.1611	-0.0893	0.0241	0.1234	-0.078	0.1221	-12.2489	-15.8421	-7.5502

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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