PDB-4mv0: IspH in complex with pyridin-2-ylmethyl diphosphate

ID or keywords:

Entry

Database: PDB / ID: 4mv0

Title

IspH in complex with pyridin-2-ylmethyl diphosphate

Components

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

Keywords

OXIDOREDUCTASE / Iron-sulfur cluster / Reductase / pyridin-2-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-2-ylmethyl trihydrogen diphosphate / FE3-S4 CLUSTER / :

Function and homology information

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Span, I. / Wang, K. / Song, Y. / 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 11, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jul 9, 2014	Group: Database references
Revision 1.2	Sep 20, 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_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_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_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_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	4mv0.cif.gz	258.5 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4mv0_validation.pdf.gz	1.1 MB	Display	wwPDB validaton report
Full document	4mv0_full_validation.pdf.gz	1.1 MB	Display
Data in XML	4mv0_validation.xml.gz	25.8 KB	Display
Data in CIF	4mv0_validation.cif.gz	36.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mv/4mv0 ftp://data.pdbj.org/pub/pdb/validation_reports/mv/4mv0	HTTPS FTP

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Related structure data

Related structure data	4muxC 4muyC 4mv5C 3ke8S 3dnf 3f7t S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3kef-2 4muy-2 3utc-2 3kef-3 3uv6-2 4muy-1 3zgn-2 4eb3-1 3utd-1 3uv6-1 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#111 - Mar 2009 Hydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

Deposited unit

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

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

hetero molecules

73.3 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)	69.470, 80.800, 111.490
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	(-0.999843, 0.009452, 0.014959), (0.009327, 0.999921, -0.008436), (-0.015037, -0.008295, -0.999853)	-65.5236, 0.3302, -0.31311

#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-F3S / FE3-S4 CLUSTER Mass: 295.795 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe₃S₄
#3: Chemical	ChemComp-2E6 / pyridin-2-ylmethyl trihydrogen diphosphate Mass: 269.086 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₉NO₇P₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 246 / 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: 43.23 %
Crystal grow	Temperature: 293 K / 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: 1.9→30 Å / Num. all: 50202 / Num. obs: 49549 / % possible obs: 98.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 6.9 % / R_sym value: 0.09 / Net I/σ(I): 11.37
Reflection shell	Resolution: 1.9→2 Å / Mean I/σ(I) obs: 2.82 / R_sym value: 0.421 / % possible all: 95.6

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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

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3KE8

3ke8

Resolution: 1.9→14.97 Å / Cor.coef. F_o:F_c: 0.952 / Cor.coef. F_o:F_c free: 0.934 / SU B: 9.504 / SU ML: 0.141 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE

	R_factor	Num. reflection	% reflection
R_free	0.256	2472	5 %
R_work	0.218	-	-
obs	0.22	49441	98.5 %
all	-	47666	-

Solvent computation

Solvent model: MASK

Displacement parameters

B_iso mean: 36.53 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.43 Å²	0 Å²	-0 Å²
2-	-	3.32 Å²	-0 Å²
3-	-	-	0.11 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→14.97 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	46	246	5065

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.019	4895
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	4751
X-RAY DIFFRACTION	r_angle_refined_deg	1.399	1.976	6636
X-RAY DIFFRACTION	r_angle_other_deg	0.744	3	10900
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.455	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.244	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.491	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.198	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.095	0.2	762
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	5553
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1075
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	0.985	1.57	2474
X-RAY DIFFRACTION	r_mcbond_other	0.983	1.569	2473
X-RAY DIFFRACTION	r_mcangle_it	1.712	2.348	3089
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
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	4.974	3	9646
X-RAY DIFFRACTION	r_sphericity_free	29.692	5	78
X-RAY DIFFRACTION	r_sphericity_bonded	16.279	5	9747

LS refinement shell

Resolution: 1.9→1.95 Å

	R_factor	Num. reflection	% reflection
R_free	0.375	171	-
R_work	0.365	3245	-
obs	-	-	95.07 %

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	6.4502	-2.2854	-0.5051	2.2672	0.5748	0.9931	-0.1044	-0.2646	0.076	0.1025	0.1751	-0.423	0.1292	0.274	-0.0707	0.1194	0.026	-0.0049	0.3224	-0.0001	0.2975	-6.9556	-8.855	-7.6847
2	4.7209	1.1109	2.5285	1.0773	0.6024	1.4314	0.1132	0.0185	-0.3227	-0.0073	-0.0039	-0.0453	0.145	-0.0493	-0.1093	0.1264	-0.0088	0.0242	0.2731	-0.0015	0.229	-29.6721	-9.8978	-10.8036
3	2.1863	-0.2848	1.1242	2.1939	0.9981	4.8274	-0.0691	-0.0336	-0.0977	-0.6977	0.073	0.3228	0.0948	-0.1212	-0.0038	0.319	-0.0103	-0.0539	0.3288	-0.0126	0.3506	-40.1656	-13.4993	-21.2635
4	2.3854	-1.8858	0.3665	4.0603	-0.2973	0.5205	0.1804	0.1933	-0.1389	-0.3437	-0.1472	-0.076	0.0725	0.0871	-0.0332	0.1831	-0.0035	-0.0181	0.3152	0.0112	0.2835	-26.9623	-10.1363	-21.2512
5	5.3919	-3.6861	1.699	6.2222	1.5958	2.6133	0.4568	0.2777	0.1619	-0.8905	-0.4147	-0.3225	-0.2615	-0.116	-0.0421	0.2998	0.0035	-0.002	0.3698	0.047	0.2893	-37.6828	-10.1561	-27.5076
6	0.7112	-0.0937	-0.1936	3.9379	1.2284	0.4215	0.018	-0.0001	0.022	-0.1178	-0.14	0.4274	-0.0376	-0.0494	0.122	0.1735	-0.0216	-0.0208	0.3466	0.0213	0.283	-41.2196	-5.2744	-20.4907
7	3.3807	1.9749	1.7979	2.4994	3.2834	4.6655	-0.1144	0.2215	0.3959	-0.0501	0.0445	0.1626	-0.0232	-0.0482	0.0699	0.2389	0.0278	-0.0917	0.4021	0.0114	0.4385	-48.448	-0.2483	-22.0419
8	1.6595	-0.9925	-1.0117	4.4455	-1.6175	1.9026	-0.0146	0.0913	-0.1207	-0.0423	-0.0017	0.2209	0.0362	-0.0944	0.0162	0.0268	0.0166	-0.0071	0.2996	-0.0269	0.2662	-38.6622	-0.4272	-11.4515
9	5.1644	-0.3869	-2.0491	4.1011	4.6304	5.7355	0.3296	-0.162	0.7108	0.1264	-0.2744	0.1472	0.0437	-0.2619	-0.0552	0.0789	0.0322	0.0452	0.4828	-0.0383	0.4979	-43.7197	14.9466	-9.0266
10	0.6218	1.4111	0.1173	4.1967	1.9186	2.8062	-0.1502	0.0602	0.0491	-0.4837	0.1425	0.0779	-0.1132	-0.0541	0.0078	0.1193	0.0179	0.0141	0.3241	0.0037	0.2679	-30.8128	12.0608	-17.5399
11	0.1594	0.5043	-0.1501	2.214	-0.5228	0.1575	-0.0028	0.0455	0.066	-0.2021	0.0393	0.2522	-0.0171	-0.0442	-0.0365	0.1759	0.024	-0.0303	0.3896	-0.0134	0.3474	-34.4753	20.9732	-16.4396
12	0.9193	-0.5452	-0.5719	4.4855	0.0543	0.3823	0.0244	-0.0237	0.0848	0.0313	0.0037	-0.0728	-0.042	0.0121	-0.0281	0.1108	0.0185	-0.0022	0.2961	0.0009	0.2437	-24.5288	14.1736	-10.2743
13	0.5004	0.8178	-0.3865	4.3579	-2.5242	1.4918	0.0013	-0.0137	0.0393	0.0811	0.0156	-0.0106	-0.0164	-0.0234	-0.0169	0.1929	0.0041	0.0062	0.3687	0.0056	0.3293	-29.104	22.6824	-5.3849
14	3.1215	-1.3368	0.2862	1.4208	-0.8592	0.6842	0.029	-0.0659	0.2301	0.079	-0.0716	-0.1727	-0.0433	0.0971	0.0426	0.1257	0.0081	-0.0078	0.2634	-0.0069	0.2358	-18.8662	2.6711	-6.0201
15	2.1173	0.3279	-0.0352	2.1156	0.0297	0.9122	-0.0371	0.0056	0.0026	0.0827	0.0064	-0.1581	-0.042	0.1263	0.0307	0.1225	0.009	0.0093	0.2848	0.0083	0.2358	-11.2964	0.2262	-15.7586
16	2.017	0.7007	-0.1504	0.7631	0.7703	2.683	-0.0381	0.1855	-0.0929	-0.1713	0.1348	-0.1526	-0.1458	0.2245	-0.0967	0.1844	0.0065	0.0166	0.3308	0.002	0.3572	-2.4688	-8.6556	-20.4795
17	1.5983	-0.4422	-0.2181	1.3863	0.9794	0.9568	0.1554	0.0172	-0.2157	-0.016	-0.0314	-0.1249	0.2139	0.0675	-0.1241	0.2121	0.0324	0.0049	0.3089	0.0025	0.2592	-14.6596	-11.7163	-13.6847
18	0.8636	-0.8967	-1.4953	1.2695	1.4995	3.675	-0.1135	-0.0477	-0.0411	0.0633	0.0596	-0.0179	0.2185	0.2083	0.0539	0.1594	-0.027	0.0009	0.3577	0.0021	0.3319	-7.419	-11.6588	-7.9851
19	7.0673	0.035	4.0138	0.0078	0.1176	3.9919	0.0265	-0.0005	-0.261	0.0113	-0.001	-0.0028	-0.0409	-0.1366	-0.0256	0.1289	0.0051	0.006	0.2716	-0.0088	0.2541	-31.4835	-7.3904	-2.1862
20	1.4788	-2.7628	-2.6538	17.2525	8.3676	5.7252	-0.1004	0.1285	-0.003	-0.0708	-0.0031	0.3866	0.1011	-0.1855	0.1035	0.1392	-0.0141	0.0052	0.4507	0.0038	0.3755	-44.2215	-13.354	-7.603
21	5.8573	1.8575	-0.2638	1.5429	0.462	1.4149	-0.1557	0.3052	-0.3039	-0.0495	-0.0055	0.372	0.0966	-0.3872	0.1611	0.0842	-0.0244	0.0032	0.328	0.0044	0.3788	-58.4234	-8.6421	8.3797
22	1.2746	-0.4442	0.4502	1.1018	-0.08	0.9692	0.005	-0.1192	-0.0747	0.0981	0.0092	-0.0523	0.1291	0.0216	-0.0142	0.1149	-0.0082	-0.0002	0.282	0.0032	0.2561	-33.2478	-10.9716	17.702
23	9.592	0.4164	1.6051	9.9799	-4.4413	2.4034	0.1761	0.2801	0.0666	0.0576	0.0731	0.2072	0.2303	-0.0302	-0.2492	0.5457	-0	-0.1374	0.3886	-0.0076	0.3201	-33.3799	-17.6082	25.3065
24	0.6789	-0.1541	0.6184	0.5536	-0.3816	0.6846	-0.0155	-0.0783	-0.0394	0.2188	-0.0116	-0.0651	-0.1042	-0.0134	0.0271	0.1428	0.0107	-0.0114	0.3517	0.0106	0.2971	-24.3404	-6.1285	24.6953
25	4.0501	-2.0719	-2.1897	1.0782	1.2912	2.8182	-0.1206	0.0869	-0.1464	0.017	0.0174	0.0709	-0.4366	0.3577	0.1032	0.1935	-0.0327	-0.0251	0.3987	-0.013	0.4001	-17.9934	2.3783	20.43
26	0.6927	-0.128	-0.1756	0.2876	-0.5825	1.6384	0.1996	0.1026	0.1636	-0.1351	-0.2056	-0.1263	0.287	0.3091	0.006	0.1809	0.0357	-0.0321	0.3542	0.0509	0.3233	-23.0309	-3.983	15.878
27	12.7676	5.9512	0.85	3.1353	1.0534	1.3128	-0.135	0.5923	0.2011	-0.2872	0.2231	-0.0279	-0.3834	0.0582	-0.0882	0.1906	0.0579	0.082	0.4409	0.1577	0.4875	-23.6306	11.9276	8.5426
28	0.916	-0.4059	1.1645	5.07	0.3077	1.6275	-0.0383	0.0093	0.0031	-0.1708	0.0882	0.0136	-0.0133	0.0404	-0.05	0.128	0.0051	-0.0103	0.3201	-0.0114	0.2809	-33.0059	13.3035	16.935
29	2.906	-0.6729	1.6105	5.6525	-3.2087	2.3559	0.1005	-0.1607	0.2038	0.1949	-0.3893	-0.4435	-0.0419	0.125	0.2888	0.0939	0.0058	-0.0222	0.4255	-0.0629	0.4458	-23.5026	14.815	17.9403
30	0.459	0.2119	-0.3027	1.937	-0.3506	0.549	0.0273	-0.0577	0.2281	0.0929	-0.0343	-0.115	-0.204	0.0616	0.007	0.1568	-0.0141	-0.0108	0.3136	-0.0106	0.2863	-36.8425	19.8824	13.4882
31	0.249	0.4539	-0.0023	1.1925	0.8983	2.233	-0.112	-0.0231	-0.0154	-0.2883	-0.0091	0.0134	-0.1964	0.077	0.1211	0.162	0.0191	-0.0133	0.3754	-0.0182	0.3167	-36.114	22.7749	5.3632
32	4.3541	0.4395	-0.1989	2.6044	0.5808	0.1988	0.1866	0.1377	0.0053	0.0135	-0.1072	0.0497	-0.0666	-0.0614	-0.0794	0.1252	0.0101	0.0344	0.2652	0.0172	0.2186	-44.1058	3.0884	6.3967
33	6.5732	3.6279	-4.8937	8.8086	-3.5905	9.7908	0.3063	0.0365	0.2355	0.1051	-0.1439	0.1884	-0.4259	-0.1989	-0.1623	0.1259	0.0095	-0.014	0.3364	-0.0136	0.324	-59.7565	0.3336	8.3067
34	3.8761	-0.7742	0.7436	2.0488	-0.5969	1.1182	-0.0906	-0.218	0.078	0.1545	0.0063	0.1833	-0.0996	-0.0739	0.0843	0.1356	-0.0034	0.008	0.2854	-0.0296	0.1991	-49.3333	0.2232	17.3501
35	0.5519	0.1653	-0.128	1.8668	-0.0505	0.0309	-0.0351	0.0329	-0.0428	-0.0177	0.049	0.275	0.0001	-0.0118	-0.0139	0.2169	-0.0016	0.0143	0.3759	0.0002	0.3211	-56.5878	0.0518	17.9039
36	5.5147	-1.5398	0.5996	0.4511	-0.4999	5.8664	-0.1133	-0.1418	-0.0577	0.0302	0.0463	0.0327	0.3102	-0.1197	0.067	0.1563	-0.0432	0.0519	0.3322	0.0061	0.5098	-63.7227	-8.0125	21.1623
37	1.7109	0.024	-0.5663	1.6186	-0.031	0.4971	0.0175	-0.0047	-0.206	0.063	0.0434	0.1798	0.2252	-0.0606	-0.0609	0.1958	-0.0247	-0.0384	0.2986	0.005	0.2569	-50.758	-11.4596	14.0744
38	2.9292	1.3853	-2.8165	1.2843	-2.6197	5.8101	-0.0427	-0.0123	-0.0101	-0.0721	0.0783	0.1084	0.0643	-0.2033	-0.0356	0.1367	0.0054	0.0032	0.3268	-0.0214	0.3479	-57.9596	-11.4055	8.6305
39	5.3989	-0.5219	2.6017	0.1888	-0.03	2.86	0.0003	0.1569	-0.1123	0.0177	-0.0472	-0.0563	0.2336	0.1277	0.0469	0.0881	-0.0146	0.0169	0.2882	0.0058	0.2564	-32.8718	-7.6746	3.1466
40	3.9587	-8.0192	-0.4324	27.5771	-0.2733	1.0302	-0.2224	0.0128	0.1447	-0.813	0.1377	-0.9287	0.7869	0.2688	0.0847	0.6233	0.1817	0.0596	0.5454	-0.0207	0.2206	-22.1069	-15.2918	7.8014

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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