PDB-3szo: IspH:HMBPP complex after 3 minutes X-ray pre-exposure

ID or keywords:

Entry

Database: PDB / ID: 3szo

Title

IspH:HMBPP complex after 3 minutes X-ray pre-exposure

Components

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

Keywords

OXIDOREDUCTASE / 4Fe-4S iron-sulfur cluster / conserved cysteine / IPP and DMAPP production final step /

non-mevalonate pathway / substrate HMBPP / alternate conformations

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-en-1-yl 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. / Graewert, T. / Bacher, A. / Eisenreich, W. / Groll, M.

Citation

Journal: J.Mol.Biol. / Year: 2012
Title: Crystal Structures of Mutant IspH Proteins Reveal a Rotation of the Substrate's Hydroxymethyl Group during Catalysis.
Authors: Span, I. / Grawert, T. / Bacher, A. / Eisenreich, W. / Groll, M.

History

Deposition	Jul 19, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 30, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jan 11, 2012	Group: Database references
Revision 1.2	Feb 15, 2012	Group: Database references
Revision 1.3	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_ncs_dom_lim / 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_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_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	3szo.cif.gz	275.3 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sz/3szo ftp://data.pdbj.org/pub/pdb/validation_reports/sz/3szo	HTTPS FTP

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Related structure data

Related structure data	3szlC 3szuC 3t0fC 3t0gC 3f7tS 3dnf S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3kel-3 3urk-2 3zgl-1 3szl-1 3szu-2 3t0g-2 4mv5-1 4h4e-2 3kef-3 4h4c-1 4eb3-1 3uv3-1 4muy-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

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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

73.7 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
36.8 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
36.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	70.890, 80.580, 111.090
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 domain:

ID	Ens-ID	Details
1	1	A
2	1	B

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: MET / Beg label comp-ID: MET / End auth comp-ID: ARG / End label comp-ID: ARG / Refine code: 4 / Auth seq-ID: 1 - 309 / Label seq-ID: 13 - 321

Dom-ID	Auth asym-ID	Label asym-ID
1	A	A
2	B	B

#1: Protein	4-hydroxy-3-methylbut-2-enyl diphosphate reductase / / IspH Mass: 36223.031 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 / Production host: Escherichia coli (E. coli) 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-H6P / (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate / (E)-4-Hydroxy-3-methyl-but-2-enyl pyrophosphate Mass: 262.092 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅H₁₂O₈P₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 603 / 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, hanging drop / pH: 6.5 Details: 200 mM lithium sulfate, 25% PEG3350, 100 mM Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING 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 11, 2011
Radiation	Monochromator: Fixed-exit LN2 cooled Double Crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.6→20 Å / Num. all: 84534 / Num. obs: 77603 / % possible obs: 91.8 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / R_merge(I) obs: 0.06 / Net I/σ(I): 12.5
Reflection shell	Resolution: 1.6→1.7 Å / R_merge(I) obs: 0.408 / Mean I/σ(I) obs: 3.2 / % possible all: 95.6

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3F7T

3f7t

Resolution: 1.6→10 Å / Cor.coef. F_o:F_c: 0.956 / Cor.coef. F_o:F_c free: 0.945 / SU B: 4.454 / SU ML: 0.07 / Cross valid method: THROUGHOUT / ESU R: 0.157 / ESU R Free: 0.106 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23903	3865	5 %	RANDOM
R_work	0.20501	-	-	-
obs	0.20673	73426	100 %	-
all	-	77453	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 12.868 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.41 Å²	0 Å²	0 Å²
2-	-	-1.68 Å²	0 Å²
3-	-	-	2.09 Å²

Refinement step

Cycle: LAST / Resolution: 1.6→10 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	46	603	5422

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.022	4895
X-RAY DIFFRACTION	r_angle_refined_deg	1.65	1.976	6644
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.699	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.695	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.877	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.028	15	44
X-RAY DIFFRACTION	r_chiral_restr	2.094	0.2	764
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.021	3666
X-RAY DIFFRACTION	r_mcbond_it	1.875	1.5	3073
X-RAY DIFFRACTION	r_mcangle_it	2.553	2	4961
X-RAY DIFFRACTION	r_scbond_it	3.943	3	1822
X-RAY DIFFRACTION	r_scangle_it	5.238	4.5	1659
X-RAY DIFFRACTION	r_rigid_bond_restr	2.807	3	4895

Refine LS restraints NCS

Dom-ID: 1 / Ens-ID: 1 / Number: 2383 / Refine-ID: X-RAY DIFFRACTION

Auth asym-ID	Type	Rms dev position (Å)	Weight position
A	medium positional	0.43	0.5
A	medium thermal	2.1	2
B	medium positional	0.43	0.5
B	medium thermal	2.1	2

LS refinement shell

Resolution: 1.6→1.64 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.308	287	-
R_work	0.252	5442	-
obs	-	-	100 %

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	11.9057	-6.6947	-4.0348	4.0476	3.0518	3.5448	-0.1397	-0.0641	0.0072	0.1511	0.1145	0.003	0.2067	0.1854	0.0252	0.1112	0.021	-0.0217	0.131	0.0235	0.1264	-6.2473	-8.8142	-7.0609
2	1.9421	1.0639	0.7342	0.8755	0.5098	0.3197	0.0375	-0.0947	-0.1494	-0.028	-0.018	-0.0245	-0.0029	-0.0161	-0.0195	0.133	-0.0018	-0.0039	0.1521	-0.0021	0.0988	-29.5056	-10.2147	-10.5691
3	2.4244	1.2917	0.5442	2.2291	1.8508	1.7068	0.0304	0.2219	-0.0446	-0.113	-0.1089	0.0387	-0.1257	-0.1936	0.0785	0.0518	0.0287	-0.0481	0.1003	-0.049	0.1118	-40.3447	-12.6207	-22.3205
4	2.2141	0.7439	0.959	0.259	0.3305	0.4245	0.0257	0.0139	-0.1449	-0.0055	0.0422	-0.0663	-0.0172	0.031	-0.068	0.1492	0.0028	0.01	0.1552	-0.0164	0.0967	-26.0349	-9.9842	-22.1733
5	8.9997	-8.0268	3.2059	16.4203	1.8594	3.5777	0.5719	1.1168	0.2314	-0.5091	-0.6946	-0.3638	0.1713	0.4729	0.1227	0.0497	0.0485	0.0159	0.2432	-0.1	0.1874	-37.4581	-9.1976	-27.8657
6	0.3713	0.0815	0.5487	4.3725	1.4408	1.2134	0.0739	0.0135	0.0201	-0.201	-0.1973	0.3158	0.0276	-0.0307	0.1234	0.1314	0.0178	-0.028	0.1525	-0.0228	0.1158	-41.1003	-3.7333	-20.801
7	1.5406	-0.4061	1.8491	4.1591	3.7541	6.7894	-0.0518	-0.0894	-0.3572	0.0632	-0.0625	0.7645	-0.0206	-0.1343	0.1142	0.0499	0.0052	-0.0161	0.0652	-0.0736	0.4389	-48.174	0.4763	-22.3487
8	0.3014	0.2688	0.2235	1.0026	1.0056	1.0297	0.0326	-0.0513	0.0119	0.0913	-0.1042	0.0891	0.0805	-0.0577	0.0716	0.1205	0.0048	-0.0066	0.167	-0.0181	0.1096	-38.7139	0.1753	-10.9888
9	1.4163	-2.4733	1.2744	10.6281	2.0143	4.0603	-0.0289	0.0437	-0.1248	0.5427	-0.1882	0.8699	0.3043	0.0306	0.2171	0.0396	-0.0145	0.0582	0.095	-0.1014	0.2795	-43.9476	15.8277	-9.5244
10	0.6568	-1.03	-0.4008	2.3795	0.4782	0.2792	0.0136	0.009	0.0145	-0.1448	-0.0014	0.091	0.0172	0.0097	-0.0122	0.1489	0.0108	-0.0255	0.1374	0.0007	0.0927	-30.6025	11.8762	-17.7336
11	1.0948	0.4201	-0.2116	2.318	0.2914	0.2275	0.0077	0.0919	0.0389	-0.2692	-0.0429	0.157	-0.0391	0.0221	0.0353	0.0853	0.0224	-0.0504	0.0921	0.015	0.0847	-34.1765	21.3718	-16.5258
12	0.8112	-0.1444	-0.1069	1.4997	0.0481	0.0149	0.0279	0.0081	0.0333	0.0837	-0.0236	-0.0957	0.0017	-0.0049	-0.0043	0.134	0.0098	-0.0116	0.1387	-0.0099	0.0944	-23.425	14.4614	-9.7938
13	0.6663	-0.2359	0.3444	3.9095	-3.1726	2.6116	0.0559	-0.1073	0.0433	0.0502	-0.0216	0.0654	-0.019	0.0017	-0.0343	0.1127	0.0058	0.0225	0.1164	-0.0217	0.0755	-29.3994	22.4058	-4.5924
14	1.8522	-0.7585	0.1377	0.5889	-0.2719	0.1788	-0.0255	-0.0778	0.1103	0.0098	0.0038	-0.0638	0.0018	-0.001	0.0217	0.1404	0.0065	-0.0129	0.1582	-0.0157	0.0901	-19.2702	2.9204	-5.4337
15	1.4506	0.7021	0.4889	0.6554	0.5724	0.654	-0.0213	0.0207	0.0094	-0.0498	0.0049	-0.0808	-0.0312	-0.0452	0.0164	0.1135	-0.0013	0.0079	0.1203	0.005	0.1212	-11.2716	0.4859	-15.9271
16	2.0652	0.3046	-0.379	2.0477	0.1932	3.2125	-0.064	0.0767	-0.0949	-0.3108	0.1067	-0.226	0.1244	0.1913	-0.0427	0.0636	0.0192	0.0413	0.0996	-0.0033	0.1188	-3.0391	-8.4201	-20.9227
17	1.5313	-0.4814	0.3685	0.8813	0.1765	0.2075	-0.0085	-0.0341	-0.0206	0.0527	0.0146	0.0118	0.0314	-0.0128	-0.0061	0.1354	0.0065	-0.0039	0.1198	0.006	0.1028	-14.6578	-11.9849	-13.4162
18	2.5106	0.047	-0.7523	0.1041	0.3401	1.4552	0.0017	-0.0937	-0.1223	0.0403	-0.0134	-0.0128	0.1043	0.0009	0.0118	0.1203	0.0222	-0.0065	0.0846	0.0345	0.1074	-8.2231	-11.8523	-7.3411
19	8.3069	1.5809	3.8308	0.3825	0.8531	1.9561	-0.0046	-0.2664	-0.0821	0.0525	-0.035	0.027	0.0805	-0.1116	0.0396	0.1325	-0.0033	0.0055	0.1711	0.0091	0.0717	-32.087	-7.2924	-2.0389
20	33.1464	-13.828	-32.1667	45.712	8.267	40.5534	-0.3332	0.3914	-0.3884	1.0121	-1.5887	1.0971	-1.0914	-2.323	1.9219	0.3071	0.2281	-0.1971	0.6067	-0.4648	0.3589	-44.5084	-13.5169	-8.4707
21	7.3715	5.0998	-4.4961	4.5217	-3.394	3.6135	-0.2973	0.2454	-0.1313	-0.3161	0.1618	0.0872	0.2297	-0.0747	0.1355	0.0893	-0.0191	-0.0225	0.1246	-0.0214	0.137	-59.5145	-8.8328	7.2291
22	0.6567	-0.1668	0.164	0.6238	-0.2548	0.1347	0.0061	0.0066	-0.0299	0.021	-0.0149	-0.0132	0.0343	-0.0116	0.0088	0.1442	0.0025	-0.002	0.1326	0.0057	0.0868	-34.6677	-11.0215	17.7479
23	16.8213	2.1757	6.6221	12.2902	7.7622	6.5836	0.8106	-0.2956	-0.7041	-0.4453	-0.2887	-0.5572	-0.0236	-0.3084	-0.5219	0.171	0.0557	-0.0371	0.2574	0.069	0.0697	-33.914	-18.1132	25.5617
24	0.347	-0.1873	0.1853	0.4614	-0.4297	0.4014	0.021	0.0058	0.0004	-0.0103	-0.0073	0.0136	0.019	0.0022	-0.0137	0.1292	0.0035	-0.0218	0.1252	-0.0032	0.0992	-24.6686	-5.6482	24.8915
25	0.1949	-0.4612	0.0746	3.3314	-2.4796	2.413	-0.038	0.0787	0.1064	0.0731	-0.1734	-0.3657	0.0418	0.0459	0.2114	0.0552	-0.0105	-0.0259	0.1304	0.0332	0.1758	-18.7721	2.5968	20.5458
26	0.6271	-0.252	0.5969	0.5448	-0.171	1.1229	-0.0107	0.1041	0.017	-0.0982	-0.0291	-0.1187	0.0799	0.0087	0.0398	0.1222	0.0078	-0.0013	0.1342	0.0086	0.1043	-23.6722	-3.8373	14.9283
27	1.0953	0.2075	0.2095	5.449	1.6062	0.4951	0.1001	0.2304	0.0591	-0.2952	-0.02	-0.3139	-0.0624	0.0181	-0.0801	0.094	-0.0127	0.0207	0.1473	0.0513	0.1489	-23.9719	12.3925	8.9066
28	0.9231	0.1119	-0.29	1.096	0.0073	0.0962	0.0088	-0.0495	0.1219	0.1634	0.0134	-0.0623	0.0157	0.0072	-0.0222	0.1427	-0.0113	-0.0223	0.109	-0.0033	0.1266	-33.5058	13.3264	16.7168
29	1.3292	0.7708	0.7674	3.6811	-0.0647	0.6115	-0.0829	-0.1714	0.2008	-0.005	-0.0461	-0.3875	0.1132	-0.1186	0.129	0.2768	-0.0013	-0.0954	0.0663	0.0005	0.1811	-24.1961	15.2468	18.0532
30	0.6253	0.0398	0.0033	1.1248	-0.1101	0.0259	0.0272	0.0319	0.0097	0.0769	-0.0114	-0.0358	0.0174	-0.03	-0.0158	0.1254	-0.0089	0.0057	0.1141	0.0169	0.0987	-38.5785	19.7495	13.1928
31	1.8302	-0.2168	0.1786	2.7362	2.3774	2.1417	-0.0014	0.0623	0.1029	-0.0197	0.0615	-0.0832	-0.0048	0.0691	-0.0601	0.1061	0.0062	0.0114	0.0993	0.0297	0.0777	-36.6768	22.7786	5.0229
32	0.4883	0.6606	0.0514	1.2431	0.5007	0.5443	-0.0199	0.0621	0.053	0.0273	0.0535	0.0255	0.0655	-0.0096	-0.0336	0.1432	-0.007	0.0032	0.1494	0.0207	0.0948	-44.3344	3.2296	5.4969
33	5.6459	-0.6776	-0.3181	1.8888	-0.889	2.7981	0.2155	0.2406	0.0921	-0.2157	-0.1029	0.5341	-0.0977	0.1026	-0.1125	0.0945	0.0043	-0.0391	0.1032	-0.0181	0.1943	-60.8067	0.1362	7.6663
34	2.3723	-0.6448	0.9078	0.3339	-0.6741	1.5311	-0.0536	0.0067	0.0351	0.0741	0.0096	-0.0053	-0.1346	0.0308	0.044	0.1528	0.0108	0.0249	0.1249	0.0061	0.0969	-49.4605	0.2327	17.668
35	1.1464	-1.7308	0.3109	4.0811	-1.2392	0.5305	0.0075	-0.0431	0.0337	0.1702	0.0056	0.1082	-0.0459	0.0305	-0.0131	0.1161	-0.0073	0.0387	0.1141	0.0001	0.1294	-57.0453	-0.7541	18.4276
36	5.8993	-1.865	2.76	1.7596	-0.2222	7.2177	-0.1645	-0.4382	-0.1857	0.2192	0.0372	0.3571	-0.0369	-0.4316	0.1273	0.0707	-0.0262	0.0764	0.1046	0.0053	0.134	-64.0923	-8.4953	20.9856
37	2.5552	0.4685	0.2939	1.1348	0.551	0.5088	0.0664	0.0754	-0.135	0.0578	-0.0332	-0.0257	0.0712	0.0281	-0.0331	0.1218	-0.0137	0.001	0.1073	0.0089	0.1121	-51.2943	-11.8358	13.5617
38	5.5443	2.7803	-4.6368	4.3368	-4.412	6.4549	-0.1583	0.3739	-0.3052	-0.1461	0.0762	0.1067	0.2694	-0.1768	0.0821	0.0562	-0.0454	0.0001	0.1045	-0.059	0.1108	-58.221	-11.9225	7.6224
39	6.8583	-2.2933	4.161	0.8042	-1.4316	2.5691	0.0107	0.2706	0.0411	-0.0821	-0.0547	-0.0231	0.095	0.1421	0.0439	0.2028	0.0052	0.018	0.2016	-0.0156	0.0535	-33.4296	-7.9144	2.7999
40	23.0318	7.8465	0.1484	52.9735	6.7595	33.1129	-0.1357	1.4114	0.3389	-0.6179	-0.2466	-1.8297	1.7224	0.6096	0.3823	0.1972	0.1214	0.069	0.1882	0.0748	0.0948	-22.8733	-15.7861	7.7173

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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