PDB-3utd: Ec_IspH in complex with 4-oxopentyl diphosphate

ID or keywords:

Entry

Database: PDB / ID: 3utd

Title

Ec_IspH in complex with 4-oxopentyl diphosphate

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: 1.7 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 25, 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_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	3utd.cif.gz	278.5 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3utd_validation.pdf.gz	1.1 MB	Display	wwPDB validaton report
Full document	3utd_full_validation.pdf.gz	1.1 MB	Display
Data in XML	3utd_validation.xml.gz	31 KB	Display
Data in CIF	3utd_validation.cif.gz	45.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ut/3utd ftp://data.pdbj.org/pub/pdb/validation_reports/ut/3utd	HTTPS FTP

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Related structure data

Related structure data	3urkC 3utcC 3uv3C 3uv6C 3uv7C 3uwmC 3ke8S 3dnf 3uv8 PDB Unreleased entry S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3f7t-1 3uv6-1 3uv7-1 3zgn-2 3kef-2 4muy-1 4h4e-2 3uwm-1 3kef-3 4mux-2 3utc-2 3szu-1 3ke8-3 3szl-1 3szl-2 3uv6-2 3ke8-2 3uv3-2 3uwm-2 4h4d-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
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

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
36.3 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
36.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	70.110, 80.390, 111.240
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	(-0.999699, 0.010469, 0.022178), (0.010756, 0.999859, 0.012867), (-0.02204, 0.013102, -0.999671)	-65.72273, 0.38933, -0.55848

#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-F3S / FE3-S4 CLUSTER Mass: 295.795 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe₃S₄
#3: Chemical	ChemComp-0CJ / 4-oxopentyl trihydrogen diphosphate Mass: 262.092 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅H₁₂O₈P₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 515 / 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: 2.19 Å³/Da / Density % sol: 43.83 %
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: Apr 13, 2011
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: 69488 / Num. obs: 69837 / % possible obs: 99.5 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / R_merge(I) obs: 0.059 / Net I/σ(I): 16.5
Reflection shell	Resolution: 1.7→1.8 Å / R_merge(I) obs: 0.513 / Mean I/σ(I) obs: 3.4 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
RemDAq		data collection
REFMAC	5.5.0072	refinement
AC	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: 1.7→47.73 Å / Cor.coef. F_o:F_c: 0.975 / Cor.coef. F_o:F_c free: 0.959 / SU B: 4.222 / SU ML: 0.063 / Cross valid method: THROUGHOUT / ESU R: 0.137 / ESU R Free: 0.101 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20607	3476	5 %	RANDOM
R_work	0.14583	-	-	-
obs	0.14884	66045	99.55 %	-
all	-	69521	-	-

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: 26.48 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.48 Å²	0 Å²	0 Å²
2-	-	-1.52 Å²	0 Å²
3-	-	-	1.05 Å²

Refinement step

Cycle: LAST / Resolution: 1.7→47.73 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	44	515	5332

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.019	4897
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.02	24
X-RAY DIFFRACTION	r_angle_refined_deg	2.043	1.975	6630
X-RAY DIFFRACTION	r_angle_other_deg	0.707	3	48
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.576	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.246	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.426	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.031	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.189	0.2	762
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.021	3672
X-RAY DIFFRACTION	r_rigid_bond_restr	7.836	3	4891
X-RAY DIFFRACTION	r_sphericity_free	26.071	5	127
X-RAY DIFFRACTION	r_sphericity_bonded	12.923	5	5201

LS refinement shell

Resolution: 1.7→1.743 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.251	238	-
R_work	0.175	4415	-
obs	-	-	99.76 %

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	3.1238	-0.8003	0.1888	0.7964	0.4027	0.3585	-0.01	0.0458	0.0504	0.1025	0.0602	-0.0966	0.0715	0.0436	-0.0502	0.0736	0.0104	-0.0089	0.09	0.0216	0.0947	-8.7024	-7.9942	-7.2163
2	1.9511	0.8087	0.4782	0.517	0.0476	0.2472	0.1109	-0.1055	-0.0958	-0.0428	-0.0702	-0.0384	0.1012	-0.0189	-0.0407	0.0786	0.0048	-0.0036	0.0928	0.0005	0.0649	-29.6223	-10.1766	-10.8962
3	2.006	-0.2439	-0.316	0.1728	0.2717	0.504	0.1088	0.1096	-0.0322	-0.0088	-0.1238	0.038	0.0492	-0.1204	0.0151	0.1182	0.0281	-0.0643	0.1398	-0.0441	0.0454	-39.9138	-13.3159	-21.8903
4	2.3222	-0.266	0.0355	1.5516	1.0396	0.7168	-0.0009	0.067	-0.0843	-0.0757	0.0557	-0.0631	-0.0507	0.0477	-0.0549	0.0876	0.0145	0.0044	0.0815	-0.017	0.0436	-26.473	-10.0486	-21.5943
5	2.4868	-1.6124	1.2634	1.7239	-0.2939	1.0527	-0.0691	0.273	0.0245	0.0293	-0.0399	0.0867	-0.0581	0.2265	0.109	0.0771	0.0219	-0.042	0.1141	-0.0162	0.0627	-36.9619	-9.3555	-27.7138
6	0.4567	0.5697	0.1429	0.7249	0.2347	0.3738	0.022	0.0127	0.0077	-0.0005	-0.004	0.0147	-0.0197	-0.0624	-0.018	0.0972	0.0326	-0.0371	0.1048	-0.0236	0.0602	-40.8536	-4.5668	-20.7766
7	0.3547	1.9394	0.0514	11.4202	-1.8017	5.7134	-0.0657	0.0372	0.238	-0.3361	0.3196	1.3491	-0.0174	-0.1635	-0.2539	0.0307	0.0268	-0.075	0.0957	-0.0044	0.2402	-48.1852	-0.1579	-22.9417
8	0.4839	0.3699	-0.3624	0.2994	-0.2777	0.2739	0.012	0.0272	0.0254	0.015	0.0067	0.0538	0.0017	-0.0085	-0.0187	0.0778	0.0067	-0.0042	0.0943	-0.0125	0.0836	-38.9661	-0.5693	-11.7502
9	2.3829	-1.2869	0.1555	4.9824	-0.3255	1.0839	0.0963	-0.1205	0.0676	0.3726	0.0616	0.5054	-0.0327	-0.0763	-0.1578	0.0527	0.0154	0.0544	0.072	-0.0185	0.1349	-43.9166	15.2868	-8.894
10	0.7658	-0.7819	-0.5549	1.8022	0.5633	0.4023	0.0325	0.0097	0.0603	-0.102	0.0096	0.0192	-0.0253	-0.0091	-0.0421	0.0917	0.0157	-0.0034	0.0673	0.0008	0.053	-31.0329	12.0297	-17.2373
11	0.6073	0.2365	-0.0545	1.4366	-0.1132	0.3421	0.0185	0.0853	0.049	-0.0565	-0.0426	0.1145	-0.1151	-0.031	0.0241	0.079	0.0354	-0.0059	0.054	0.0066	0.0648	-34.6243	20.9221	-16.2243
12	0.1882	0.2277	0.1612	0.8951	0.089	0.2529	0.0004	0.0399	0.0094	0.0424	-0.0081	-0.0486	-0.0292	0.0054	0.0077	0.0774	0.0044	0.0107	0.0655	-0.0072	0.0669	-24.2111	14.3124	-9.9623
13	2.6005	-0.5113	0.6263	3.1393	-1.5823	0.8516	-0.0664	-0.0396	0.1881	0.2529	0.0688	0.0731	-0.1278	-0.0374	-0.0024	0.1822	0.0096	0.012	0.0381	-0.0301	0.042	-29.4036	22.7495	-5.2753
14	0.1682	-0.0118	-0.1746	0.0075	-0.0078	0.436	0.0285	-0.0907	0.0377	-0.0015	0.0082	-0.0197	0.0405	0.0028	-0.0367	0.085	-0.0187	-0.0017	0.1002	-0.0016	0.0667	-19.3721	2.9435	-5.5365
15	0.9645	0.1948	0.2756	0.4911	0.4668	0.5391	0.008	0.0044	-0.0052	-0.0705	0.0199	-0.1078	-0.0328	-0.0215	-0.0279	0.0631	-0.0028	0.0322	0.0678	-0.0059	0.1042	-11.3269	0.5039	-15.4248
16	0.674	0.4871	0.5263	1.0977	-0.0855	3.4069	-0.135	0.0106	-0.0839	-0.2055	0.0646	-0.2052	0.0388	0.2172	0.0704	0.0506	0.014	0.0446	0.0875	-0.0147	0.1116	-2.375	-8.3947	-20.2573
17	0.8889	-0.0929	0.1517	0.1383	-0.0817	0.069	0.022	-0.0771	-0.0653	-0.0496	-0.0035	-0.0324	0.022	-0.0132	-0.0185	0.0695	0.0106	0.0067	0.0651	0.0047	0.1011	-14.658	-11.5758	-13.3768
18	1.7473	-0.7156	-0.8617	1.466	1.357	1.5156	-0.0005	-0.1068	-0.1416	0.1874	0.1081	-0.1838	0.2184	-0.0205	-0.1076	0.0699	0.0049	-0.0045	0.1045	0.0087	0.0921	-7.5483	-11.7749	-7.3067
19	5.4559	0.0685	2.6323	0.0559	0.3032	2.6137	-0.0866	-0.186	-0.128	0.008	-0.002	0.0267	0.037	-0.1025	0.0886	0.0866	-0.0081	0.0028	0.0856	0.0122	0.0543	-31.6043	-7.4973	-2.1407
20	6.4789	0.6824	-1.0605	13.7544	1.2036	8.666	-0.151	-0.0933	0.2307	0.642	-0.3574	0.6488	0.4396	-0.5762	0.5084	0.061	-0.0631	0.041	0.1237	-0.0596	0.0822	-43.9446	-13.8208	-8.026
21	4.2058	1.1158	0.1512	0.9579	-0.4403	0.3621	-0.0441	-0.0276	0.1333	-0.1323	0.0849	0.1344	0.0734	-0.0512	-0.0409	0.081	-0.0153	-0.0297	0.0795	-0.0149	0.1339	-56.8828	-7.9913	7.8092
22	0.8534	-0.4736	0.2384	0.6263	-0.3826	0.2839	0.0585	0.0067	-0.028	0.0025	-0.0216	0.0414	0.0555	0.0136	-0.0369	0.0992	-0.0033	-0.0043	0.0676	0.0033	0.0475	-33.6973	-11.302	17.7765
23	12.9816	-0.7583	-2.5105	3.1335	0.8694	0.965	0.2886	-0.1699	-0.2705	0.0788	-0.0251	-0.3218	-0.0041	-0.1705	-0.2635	0.0974	-0.0368	-0.0427	0.1303	0.1502	0.2063	-33.7149	-18.0491	25.4275
24	0.1663	-0.0064	0.3326	0.6358	0.0397	0.6867	0.027	0.0186	0.0184	0.0368	-0.025	-0.0842	0.0634	0.0441	-0.002	0.067	-0.004	-0.0199	0.0946	-0.0109	0.0708	-24.872	-6.0614	24.858
25	0.8857	-2.5041	0.5336	7.2279	-2.1048	2.8164	-0.0816	0.0424	0.1792	0.2538	-0.1348	-0.5102	-0.1737	0.1168	0.2164	0.0283	-0.0236	-0.0533	0.0898	0.0081	0.1289	-18.2232	1.8911	21.0305
26	0.0183	-0.0036	0.1032	0.3119	-0.0312	0.6271	0.0141	0.0101	0.0046	-0.0356	-0.0146	-0.0683	0.0669	0.0225	0.0005	0.07	-0.0016	0.003	0.1005	-0.0006	0.0563	-23.1326	-4.365	15.7804
27	2.4866	-1.2337	-1.5286	3.9623	2.0117	1.4097	0.3061	0.0737	0.4271	-0.1659	0.0174	-0.3787	-0.1842	-0.0325	-0.3235	0.0863	-0.0111	0.0379	0.0782	0.022	0.1333	-23.3439	12.0771	8.9241
28	0.0485	0.2497	-0.0722	2.6362	-0.0704	0.1753	-0.0173	-0.0011	0.009	0.0378	0.0668	-0.1371	0.0558	0.0154	-0.0495	0.0694	-0.0087	0.007	0.0744	-0.0049	0.0733	-32.7668	13.1497	16.8057
29	0.3691	0.2133	-0.5021	1.2629	0.4207	1.1654	-0.055	-0.0925	-0.0189	-0.0884	0.1056	-0.2325	0.0724	0.1833	-0.0506	0.0429	-0.0278	-0.0006	0.0964	-0.0378	0.1845	-23.3343	14.7066	17.9475
30	0.3339	0.0886	0.0738	1.5619	0.0859	0.4429	0.0177	-0.049	0.0448	-0.036	-0.0338	0.0321	-0.0586	0.0233	0.0161	0.0704	-0.0121	0.0226	0.0552	-0.0026	0.0661	-37.25	19.7012	13.5508
31	2.5808	-0.3701	0.2216	3.6392	2.3809	1.6426	-0.0104	0.0092	0.1507	-0.222	-0.0161	-0.0045	-0.1449	-0.0107	0.0265	0.1551	-0.0089	0.0257	0.0374	0.0312	0.0433	-35.8059	22.7743	5.5247
32	0.4256	0.2424	-0.1516	0.7324	0.5021	0.6445	-0.0101	0.0267	0.0427	-0.0147	-0.0043	0.0614	0.0123	-0.0091	0.0144	0.0852	0.0127	-0.0054	0.0782	0.0042	0.0687	-44.0158	3.2142	6.0318
33	7.4405	1.5325	-4.201	2.962	-4.6284	7.7508	0.2124	0.1684	0.1968	0.0004	0.077	0.2323	-0.0542	-0.1368	-0.2893	0.0062	0.0008	0.0046	0.0532	-0.0119	0.2629	-60.3561	0.302	7.8057
34	0.8128	0.0802	-0.1334	0.0785	-0.1472	0.4082	0.0139	-0.0435	0.0727	0.0605	-0.0265	0.0588	-0.0668	0.0935	0.0127	0.0924	0.0031	0.0749	0.0584	-0.0036	0.1585	-49.2535	0.3595	17.3092
35	0.4037	-0.6507	-0.2669	2.8538	0.1275	0.4167	-0.0123	-0.078	0.0487	0.3306	-0.0087	0.2619	-0.0606	0.0386	0.021	0.0557	-0.0127	0.051	0.0625	-0.0264	0.1609	-56.572	-0.4412	18.1376
36	4.4915	-0.8915	2.1993	1.3163	-1.5299	5.9884	-0.1044	-0.2493	0.0913	0.2463	-0.0902	0.4404	0.271	-0.2971	0.1946	0.1221	-0.0645	0.1712	0.0757	-0.0904	0.2914	-64.0841	-8.1988	20.8569
37	0.7009	-0.1355	0.1463	0.6029	0.2476	0.1685	-0.0116	0.1194	-0.0509	0.1115	0	0.1093	0.049	0.0466	0.0116	0.0632	-0.0111	0.0162	0.0579	-0.0122	0.1235	-50.8906	-11.5005	13.788
38	2.4876	0.9252	-1.6036	2.136	-1.8139	2.4112	-0.1161	0.2077	-0.2199	-0.2331	0.1321	0.2469	0.3178	-0.0517	-0.0159	0.0649	-0.018	0.0116	0.0893	-0.0332	0.1195	-57.9307	-11.6762	7.784
39	5.3508	-1.2469	2.3824	0.526	-1.0414	2.1243	-0.0966	0.2028	-0.1412	-0.0088	0.0012	-0.0254	0.07	0.0693	0.0954	0.0978	0.0246	0.0168	0.1137	0.0106	0.0522	-32.9919	-7.9033	3.0504
40	14.5849	-0.9878	0.5684	16.2852	-2.7978	14.6139	0.1027	0.9316	0.0536	-0.1377	-0.5645	-0.7885	0.9738	0.4407	0.4619	0.1095	0.0844	0.0368	0.1444	0.0447	0.0472	-22.6343	-15.9966	7.8273

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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