PDB-3uv3: Ec_IspH in complex with but-2-ynyl diphosphate (1086)

ID or keywords:

Entry

Database: PDB / ID: 3uv3

Title

Ec_IspH in complex with but-2-ynyl diphosphate (1086)

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 / 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: 1.6 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	3uv3.cif.gz	272.7 KB	Display	PDBx/mmCIF format
PDB format	pdb3uv3.ent.gz	220.9 KB	Display	PDB format
PDBx/mmJSON format	3uv3.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/uv/3uv3 ftp://data.pdbj.org/pub/pdb/validation_reports/uv/3uv3	HTTPS FTP

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Related structure data

Related structure data	3urkC 3utcC 3utdC 3uv6C 3uv7C 3uwmC 3ke8S 3dnf 3uv8 PDB Unreleased entry S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4h4e-2 3szl-2 3ke9-2 3uv7-2 3ke8-3 3urk-2 4mux-1 3urk-1 3uwm-2 3szu-2 4h4c-2 3utc-2 4muy-1 3kel-3 4mv0-2 3uv7-1 4h4d-2 4mux-2 4eb3-2 3uwm-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 - 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)	70.230, 80.400, 111.950
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	(-0.999773, 0.009771, 0.018951), (0.00993, 0.999916, 0.008271), (-0.018868, 0.008457, -0.999786)	-65.82266, 0.3236, -0.34464

#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, 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-0CM / but-2-yn-1-yl trihydrogen diphosphate Mass: 230.050 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₈O₇P₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 399 / 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: 44.29 %
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: May 23, 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: 1.6→40 Å / Num. all: 84172 / Num. obs: 81563 / % possible obs: 96.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / R_merge(I) obs: 0.053 / Net I/σ(I): 14.6
Reflection shell	Resolution: 1.6→1.7 Å / R_merge(I) obs: 0.559 / Mean I/σ(I) obs: 2.6 / % possible all: 91.5

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Processing

Software

Name	Version	Classification
RemDAq		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→40 Å / Cor.coef. F_o:F_c: 0.97 / Cor.coef. F_o:F_c free: 0.955 / SU B: 3.509 / SU ML: 0.061 / Cross valid method: THROUGHOUT / ESU R: 0.113 / ESU R Free: 0.094 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22057	4079	5 %	RANDOM
R_work	0.16716	-	-	-
obs	0.16986	77483	96.87 %	-
all	-	81562	-	-

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: 26.117 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.33 Å²	0 Å²	0 Å²
2-	-	-1.84 Å²	0 Å²
3-	-	-	1.51 Å²

Refinement step

Cycle: LAST / Resolution: 1.6→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	42	399	5214

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.021	0.019	4899
X-RAY DIFFRACTION	r_angle_refined_deg	2.133	1.976	6642
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.537	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.935	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.447	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.415	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.185	0.2	764
X-RAY DIFFRACTION	r_gen_planes_refined	0.012	0.021	3664
X-RAY DIFFRACTION	r_rigid_bond_restr	7.637	3	4875
X-RAY DIFFRACTION	r_sphericity_free	21.492	5	118
X-RAY DIFFRACTION	r_sphericity_bonded	11.617	5	5072

LS refinement shell

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

	R_factor	Num. reflection	% reflection
R_free	0.324	249	-
R_work	0.227	4746	-
obs	-	-	87.07 %

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	2.6834	-0.2446	-0.0328	0.3097	0.2878	0.2873	0.013	-0.1421	-0.1313	0.0506	0.0422	-0.0506	0.0585	0.0114	-0.0551	0.1038	0.0057	-0.0037	0.0847	0.0145	0.0888	-9.1205	-7.9185	-7.3301
2	2.5167	0.3339	1.0249	0.8927	0.0294	0.4313	0.1578	-0.086	-0.1892	-0.0563	-0.0757	-0.0185	0.0733	-0.0212	-0.0821	0.0972	-0.0011	-0.0072	0.1042	-0.0064	0.0554	-29.7068	-10.1849	-10.8823
3	4.3694	0.1496	0.085	0.4819	0.6721	0.9871	0.2563	0.2727	-0.161	0.0144	-0.1794	-0.0197	0.0547	-0.1976	-0.0769	0.115	0.0461	-0.0849	0.1526	-0.0508	0.072	-39.9709	-13.4183	-21.9182
4	5.3175	-0.3843	0.4457	0.1961	-0.0917	0.0596	0.0817	0.1042	-0.2518	-0.0576	-0.0259	0.0918	0.0161	0.0189	-0.0558	0.1179	0.0189	0.0155	0.0963	-0.032	0.0765	-26.5832	-10.0774	-21.5307
5	4.1449	-2.8664	1.7178	3.9246	-0.3338	1.103	-0.0095	0.368	0.0185	-0.138	-0.0248	-0.0287	-0.081	0.2163	0.0343	0.1039	0.0253	-0.0343	0.1603	-0.0511	0.0681	-37.0454	-9.4523	-27.7217
6	0.3246	0.556	0.447	1.0007	0.7182	1.0219	0.0235	-0.0629	0.0352	-0.0589	-0.102	0.0798	-0.0058	-0.1492	0.0785	0.1711	0.0356	-0.051	0.1154	-0.0328	0.0667	-41.0174	-4.7405	-20.841
7	2.0543	2.205	-0.1771	4.1815	0.241	2.0099	-0.0653	-0.0065	0.1832	-0.2681	-0.0096	0.6578	-0.0302	-0.214	0.0749	0.0651	0.0548	-0.1001	0.1137	-0.0462	0.1895	-48.3709	-0.272	-22.9385
8	0.8596	-0.0141	-0.0124	0.2773	-0.3976	0.5877	0.0399	0.0121	-0.0261	0.0295	0.0074	0.055	-0.0231	-0.0252	-0.0473	0.0852	-0.0008	0.0057	0.107	-0.0214	0.0933	-39.0977	-0.6491	-11.7704
9	3.1339	-2.7675	-0.2477	8.4857	-0.9732	1.5794	0.1363	-0.1995	-0.1312	0.4133	0.0679	0.8329	-0.1161	-0.1387	-0.2042	0.0734	0.0096	0.066	0.0969	-0.0221	0.1712	-43.9438	15.3085	-8.8925
10	0.8603	-1.2008	-0.3505	3.2153	0.6853	0.4664	0.0074	0.0136	0.037	-0.1058	0.0101	0.1	-0.0447	0.0212	-0.0175	0.0979	0.0182	-0.0012	0.0739	0.0002	0.0578	-31.1079	11.9368	-17.1914
11	0.8877	0.3722	0.2607	1.685	-0.1699	0.4575	-0.006	0.132	0.0512	-0.0805	-0.0324	0.1699	-0.1691	-0.0149	0.0385	0.1167	0.0473	-0.0119	0.0489	0.0056	0.0764	-34.7031	20.8569	-16.2731
12	0.2051	0.504	0.0115	1.4574	-0.0781	0.0873	0.0125	0.0159	-0.0409	0.0539	0.0004	-0.061	-0.0604	-0.0115	-0.0129	0.1097	0.0092	0.0079	0.0739	-0.011	0.0652	-24.3001	14.2928	-9.9638
13	2.5405	-0.3188	0.4696	3.9627	-2.1982	1.2535	0.0702	0.027	0.117	0.24	-0.0363	0.1029	-0.1199	0.0279	-0.0339	0.2244	0.02	0.0112	0.05	-0.0395	0.0424	-29.4773	22.7586	-5.2961
14	0.9149	-0.3049	0.0988	0.2748	0.0361	0.0409	0.0123	-0.0587	0.0555	0.0455	-0.0023	-0.0382	0.0158	-0.003	-0.01	0.1004	-0.0024	0.0013	0.0981	-0.0076	0.0579	-19.4504	2.9078	-5.5183
15	0.8952	0.1153	0.0737	0.5582	0.334	0.3411	0.0197	0.0236	0.0386	-0.0622	-0.0092	-0.13	0.0003	-0.0561	-0.0105	0.0723	0.0052	0.0186	0.0714	0.0076	0.0933	-11.4396	0.4908	-15.4609
16	0.8823	-0.0778	0.0475	1.0815	0.0095	2.2625	-0.0098	0.0946	-0.1349	-0.143	0.0454	-0.2195	0.076	0.205	-0.0356	0.0335	0.0181	0.0489	0.0742	-0.0161	0.1249	-2.5276	-8.4042	-20.3392
17	1.1618	0.0751	0.0717	0.0357	0.0094	0.0052	0.0323	0.0227	-0.0501	-0.0284	-0.0206	-0.051	-0.0022	-0.0032	-0.0117	0.1011	0.0154	0.0079	0.0749	0.0082	0.1077	-14.7258	-11.6038	-13.4241
18	2.6151	-1.6938	-1.4607	2.0583	2.5889	3.792	0.0187	-0.1868	-0.0898	0.208	0.1047	-0.1258	0.3749	-0.0134	-0.1235	0.0649	0.0085	-0.0136	0.0756	-0.0259	0.1609	-7.5767	-11.8764	-7.462
19	4.1304	0.2927	2.5019	0.1189	0.5525	2.9611	-0.0366	-0.3291	-0.1522	0.0199	0.0003	0.0184	0.0879	-0.1443	0.0363	0.1053	-0.0205	0.0053	0.0956	0.0148	0.0669	-31.6889	-7.5354	-2.0694
20	10.1945	-5.26	-0.2682	12.8598	13.4694	17.5249	-0.0139	-0.4806	-0.4798	0.3967	-0.4969	0.6186	0.5153	-0.9913	0.5107	0.0663	-0.1026	0.0101	0.1922	-0.0165	0.1155	-43.9877	-13.9106	-8.0463
21	6.5057	1.3037	-0.6259	1.5906	-0.6281	0.4868	-0.1676	0.2182	-0.2251	-0.2067	0.1488	0.3327	0.0464	-0.0334	0.0188	0.1153	-0.0085	-0.0467	0.0588	0.0076	0.2236	-56.5772	-7.7736	7.866
22	0.6599	-0.3748	0.2808	0.8603	-0.3945	0.2383	0.0638	0.0186	-0.018	0.0391	-0.0138	0.049	0.0485	0.0087	-0.05	0.1133	-0.006	-0.0085	0.0753	0.0039	0.0572	-33.6914	-11.2386	17.9826
23	5.1582	-0.6088	0.5482	0.224	-0.6276	2.1929	0.2392	0.0448	-0.1998	0.0022	0.0363	0.0814	-0.0195	-0.1319	-0.2755	0.1369	-0.0231	-0.0544	0.0773	0.0077	0.0647	-33.8003	-18.0491	25.5715
24	0.2292	-0.0277	0.3644	0.4572	0.007	0.5898	0.0433	0.0238	0.0122	0.0588	-0.0394	-0.0439	0.0829	0.0331	-0.0038	0.1007	-0.0075	-0.0259	0.0948	-0.0013	0.0651	-24.8673	-6.1164	25.1364
25	1.2357	-2.1796	0.4471	6.7765	-4.0739	3.8685	-0.0806	0.0684	0.2531	0.2324	-0.195	-0.5693	-0.153	0.1157	0.2756	0.0409	-0.0286	-0.0654	0.0846	0.0172	0.1317	-18.2206	1.9402	21.1141
26	0.6429	-0.2295	0.5321	0.7967	-0.2097	0.45	0.0493	0.0193	0.0296	-0.1008	-0.0586	-0.1217	0.0697	0.0066	0.0093	0.1002	0.0062	-0.011	0.1044	0.0029	0.0695	-23.1397	-4.3394	15.9809
27	0.0395	-0.2003	-0.1184	6.662	3.5784	1.9312	0.0892	0.0399	0.1029	-0.189	0.1828	-0.4908	-0.1007	0.0541	-0.272	0.1683	0.0228	0.1365	0.1204	0.1089	0.2904	-23.431	12.1884	9.0119
28	0.1446	0.5705	-0.2082	3.6175	-0.3245	0.4854	0.0123	0.012	0.0112	0.1302	0.0671	-0.1637	0.0039	-0.0175	-0.0794	0.0882	-0.0154	-0.0077	0.0809	-0.0025	0.0805	-32.8513	13.1925	16.8414
29	2.2933	1.8126	-0.9265	3.0026	-0.1643	0.5878	0.0214	-0.2255	0.1043	0.0577	0.0711	-0.1521	0.0242	0.1713	-0.0924	0.0647	-0.0354	-0.0283	0.0864	-0.0265	0.1977	-23.4333	14.7517	18.0115
30	0.6478	0.0208	0.1397	1.901	0.0332	0.3062	0.0071	-0.0428	0.059	-0.0183	-0.0144	0.0131	-0.0483	0.004	0.0073	0.09	-0.0091	0.0159	0.0535	-0.0016	0.0785	-37.3316	19.7416	13.5688
31	2.2308	-0.1407	0.3073	2.4194	1.9187	1.601	0.0586	0.0224	0.1282	-0.1874	-0.0484	-0.0508	-0.1323	-0.0381	-0.0102	0.19	-0.0085	0.0294	0.0323	0.0352	0.0524	-35.9359	22.7656	5.5258
32	0.4736	0.2023	-0.1484	0.6098	0.0806	0.0912	0.0015	0.0188	0.0332	-0.0651	-0.0121	0.1164	-0.0067	0.0043	0.0106	0.1055	0.0071	-0.0124	0.0904	0.007	0.0771	-44.0717	3.2367	6.0524
33	10.0769	4.1104	-5.8261	2.5701	-4.5426	8.9771	0.1985	0.3607	0.2511	0.056	0.1033	0.3358	-0.1382	-0.1029	-0.3018	0.0218	0.0134	-0.0897	0.0234	-0.0344	0.5117	-60.4153	0.3221	7.8875
34	1.4779	0.2751	0.6499	0.8128	-0.3189	0.5518	0.0481	0.021	0.1062	0.206	0.0013	0.2413	-0.0867	0.0409	-0.0494	0.1109	0.0164	0.0704	0.0808	0.0208	0.1446	-49.3179	0.4429	17.3695
35	0.9194	-1.0062	-0.2365	1.3371	-0.1695	1.7197	-0.1059	-0.1105	-0.0621	0.2563	0.1383	0.2514	-0.1444	-0.0988	-0.0325	0.1067	0.0017	0.1267	0.0383	-0.0032	0.2475	-56.6228	-0.3548	18.1917
36	5.7828	-2.6732	2.9532	3.5247	-1.988	8.9055	-0.1997	-0.3131	0.0833	0.5129	-0.0124	0.7749	0.3485	-0.6121	0.2121	0.1301	-0.0497	0.1873	0.0891	-0.0469	0.3686	-64.0801	-8.081	21.0622
37	1.3823	-0.1562	0.0227	0.4472	0.2205	0.1283	-0.0937	0.016	-0.0888	0.1018	0.0562	0.1597	0.0335	0.0524	0.0375	0.0864	-0.018	0.0367	0.0534	-0.0081	0.1751	-50.968	-11.4239	13.9243
38	3.6367	2.6171	-3.6292	4.8434	-3.7658	6.0109	-0.1507	0.2199	-0.214	-0.3507	0.0898	0.5077	0.4839	-0.02	0.0608	0.0634	0.0031	-0.0187	0.0568	-0.0439	0.1892	-58.0353	-11.6632	7.9226
39	7.5542	-1.845	2.5874	0.7478	-1.1288	1.747	-0.1194	0.1863	-0.0011	-0.0322	-0.0137	-0.062	0.0921	0.0657	0.1331	0.1044	0.0252	0.0116	0.1124	0.0054	0.0601	-33.0597	-7.8908	3.1451
40	15.8295	-6.6895	-6.1673	30.681	-11.0017	28.1901	0.1885	0.6897	0.1554	-0.979	-0.6855	-0.751	1.2895	0.3983	0.497	0.1416	0.119	0.0496	0.1334	0.039	0.0244	-22.7223	-16.0122	7.9832

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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