PDB-4eb3: Crystal structure of IspH in complex with iso-HMBPP

ID or keywords:

Entry

Database: PDB / ID: 4eb3

Title

Crystal structure of IspH in complex with iso-HMBPP

Components

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

Keywords

OXIDOREDUCTASE / iron-sulfur protein / reductase / (E)-4-hydroxy-3-methylbut-2-enyl diphosphate (HMBPP)

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: 1.9 Å

Authors

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

Citation

Journal: J.Am.Chem.Soc. / Year: 2012
Title: Are free radicals involved in IspH catalysis? An EPR and crystallographic investigation.
Authors: Wang, W. / Wang, K. / Span, I. / Jauch, J. / Bacher, A. / Groll, M. / Oldfield, E.

History

Deposition	Mar 23, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 6, 2013	Provider: repository / Type: Initial release
Revision 1.1	Nov 15, 2017	Group: Refinement description / Category: software / Item: _software.name
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_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	4eb3.cif.gz	260.5 KB	Display	PDBx/mmCIF format
PDB format	pdb4eb3.ent.gz	210.7 KB	Display	PDB format
PDBx/mmJSON format	4eb3.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4eb3_validation.pdf.gz	1.2 MB	Display	wwPDB validaton report
Full document	4eb3_full_validation.pdf.gz	1.2 MB	Display
Data in XML	4eb3_validation.xml.gz	29.6 KB	Display
Data in CIF	4eb3_validation.cif.gz	42.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/eb/4eb3 ftp://data.pdbj.org/pub/pdb/validation_reports/eb/4eb3	HTTPS FTP

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Related structure data

Related structure data	3ke8S 3dnf 3f7t S: Starting model for refinement
Similar structure data	4mv5-1 3szl-1 3kel-3 4mv0-2 4muy-1 3uv6-1 3kef-3 4mux-2 3kef-2 4muy-2 3urk-1 3zgl-1 3urk-2 3utd-1 3szo-1 4h4e-2 3t0g-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

3ke8S

3dnf

3f7t

S: Starting model for refinement

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

73.4 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)	70.580, 80.820, 113.050
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

NCS oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(-0.999778, 0.009693, 0.018721), (0.009646, 0.99995, -0.002599), (-0.018745, -0.002418, -0.999821)	-65.77703, 0.38502, -0.56827

#1: Protein	4-hydroxy-3-methylbut-2-enyl diphosphate reductase / IspH Mass: 36107.941 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 Mass: 351.640 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe₄S₄
#3: Chemical	ChemComp-0O3 / 3-(hydroxymethyl)but-3-en-1-yl 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.: 382 / 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: 2.23 Å³/Da / Density % sol: 44.9 %
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: Jan 27, 2012
Radiation	Monochromator: double-crystal fixed-exit Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.9→15 Å / Num. all: 51491 / Num. obs: 51490 / % possible obs: 99.6 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2.02 / R_merge(I) obs: 0.068 / Net I/σ(I): 11.6
Reflection shell	Resolution: 1.9→2 Å / R_merge(I) obs: 0.49 / Mean I/σ(I) obs: 2.5 / % possible all: 99.1

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Processing

Software

Name	Version	Classification
RemDAq		data collection
REFMAC	5	refinement
XDS		data reduction
XSCALE		data scaling
REFMAC	5	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3KE8

3ke8

Resolution: 1.9→15 Å / Cor.coef. F_o:F_c: 0.964 / Cor.coef. F_o:F_c free: 0.954 / SU B: 5.952 / SU ML: 0.101 / Cross valid method: THROUGHOUT / ESU R: 0.157 / ESU R Free: 0.144 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22824	2581	5 %	RANDOM
R_work	0.18924	-	-	-
obs	0.19122	49037	99.89 %	-
all	-	49091	-	-

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: 29.532 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.35 Å²	0 Å²	0 Å²
2-	-	-1.94 Å²	0 Å²
3-	-	-	2.29 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→15 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	46	382	5201

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
X-RAY DIFFRACTION	r_angle_refined_deg	2.074	1.977	6648
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.834	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.213	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.787	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.299	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.158	0.2	766
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.021	3664
X-RAY DIFFRACTION	r_gen_planes_other
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

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

Type	Rms dev position (Å)	Weight position
MEDIUM POSITIONAL	0.37	0.5
MEDIUM THERMAL	2.21	2

LS refinement shell

Resolution: 1.9→1.949 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.279	172	-
R_work	0.233	3283	-
obs	-	-	99.74 %

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	11.8806	-7.8482	-6.7582	5.4797	3.7954	5.4451	-0.5095	-0.3622	0.0722	0.3854	0.3304	-0.1606	0.3214	0.1174	0.1791	0.169	0.0925	-0.1032	0.1658	-0.0145	0.227	-6.0211	-8.9993	-7.5756
2	2.1205	0.1069	0.9799	0.6396	-0.1441	0.5146	0.0849	-0.1382	-0.1482	-0.0987	-0.0511	-0.055	0.0585	-0.0459	-0.0339	0.1811	-0.0001	-0.0292	0.1693	-0.016	0.1467	-29.8434	-10.1971	-10.9949
3	2.7973	0.038	0.5292	2.1517	-0.1469	0.1201	0.3616	0.3398	-0.1899	0.0305	-0.3677	-0.1364	0.0626	0.0724	0.0061	0.1895	0.0115	-0.0977	0.1539	-0.0485	0.1502	-40.4017	-13.413	-21.807
4	6.0201	-2.1735	-0.2803	1.0341	0.032	0.0325	0.1989	0.2284	-0.3114	0.0196	-0.2205	0.0586	-0.0377	0.0279	0.0216	0.1678	0.0374	-0.0242	0.1635	-0.0432	0.1696	-26.831	-10.2671	-21.6827
5	3.1381	-0.6917	2.9571	0.3617	-0.6235	2.8053	0.1771	0.7959	-0.0979	-0.0963	-0.1103	0.0067	0.1359	0.7079	-0.0669	0.1499	0.0737	-0.0819	0.385	-0.0931	0.0876	-37.4724	-9.6465	-27.7512
6	0.8769	0.7188	0.7874	2.1685	1.2565	0.9458	0.0536	0.0187	0.1166	-0.0371	-0.1618	0.1447	0.0332	-0.0477	0.1082	0.1653	0.0053	-0.0468	0.202	-0.0313	0.1303	-41.2482	-4.6983	-20.9093
7	1.3364	0.0844	0.044	3.524	2.3716	2.8531	-0.0227	0.1272	0.1617	0.0014	-0.0685	0.5264	-0.0565	-0.099	0.0912	0.1023	0.0305	-0.0697	0.1481	-0.0423	0.2315	-48.6587	-0.2621	-22.9141
8	0.6822	0.5454	-0.1596	0.4692	-0.0204	0.5326	0.0792	-0.0427	0.1219	0.0974	-0.0793	0.1248	0.1489	-0.0055	0.0001	0.1574	0.007	-0.0146	0.1873	-0.0377	0.1624	-39.0734	-0.539	-11.9583
9	5.5436	-1.5301	-1.6052	7.3922	-4.3709	3.793	0.1651	-0.0631	0.1883	0.3218	0.2283	0.5074	-0.2765	-0.1115	-0.3933	0.1007	0.0215	0.1257	0.1083	-0.0552	0.3784	-43.8016	15.4539	-8.9453
10	0.2966	-0.765	-0.3632	3.5304	0.8546	0.4523	0.008	0.0154	0.0893	-0.1832	0.1223	0.1137	0.0069	-0.0067	-0.1304	0.1722	0.0177	-0.0268	0.1667	-0.0003	0.1562	-31.1048	12.0657	-17.5396
11	1.4343	0.5236	-0.3112	1.669	0.0373	0.5624	0.0813	0.1491	0.0912	-0.1848	-0.0449	0.256	-0.1586	-0.003	-0.0364	0.1525	0.0517	-0.0323	0.1293	0.0236	0.1784	-34.6156	21.0114	-16.4587
12	0.0961	0.1873	-0.0516	1.9011	-0.8989	0.451	0.0462	0.0179	0.0195	0.1164	-0.0531	-0.0247	-0.0089	0.0203	0.0069	0.1778	0.0098	0.0032	0.163	-0.0141	0.1396	-24.0908	14.3882	-10.3542
13	3.0087	-0.2363	0.4623	4.8637	-3.6645	2.791	0.1846	0.0532	0.152	0.1552	-0.0477	0.236	-0.0865	0.06	-0.1368	0.2374	0.0219	0.045	0.122	-0.025	0.1318	-29.2916	22.8726	-5.5804
14	1.5541	-0.4683	-0.6407	0.4916	0.088	0.3012	0.0643	-0.0412	0.0777	0.0609	-0.0437	-0.0567	-0.0232	0.0208	-0.0206	0.1888	-0.0072	-0.033	0.1798	-0.0085	0.1362	-19.2918	2.9214	-5.9591
15	1.0709	0.4815	-0.1246	0.5877	0.3385	0.4636	0.0319	0.0607	-0.0384	-0.0419	0.0076	-0.1236	-0.0432	-0.0585	-0.0395	0.1497	0.011	0.0133	0.1487	-0.0077	0.2063	-11.4592	0.4434	-16.0424
16	3.7012	0.7709	-0.6673	0.945	-0.7051	2.6748	-0.19	0.1486	-0.1357	-0.2484	0.1109	-0.4061	0.2212	0.1234	0.0791	0.1072	0.0195	0.0871	0.1171	-0.0444	0.2593	-2.6017	-8.4691	-21.035
17	0.9491	0.4433	-0.505	0.7803	-0.0195	0.3586	0.0533	-0.0546	-0.0929	0.0805	-0.0652	-0.1446	0.0036	-0.0183	0.0119	0.1745	0.015	-0.0199	0.1527	-0.0038	0.1813	-14.6841	-11.6926	-13.841
18	3.4068	-0.4461	-1.3523	1.5171	1.8195	2.685	0.0336	-0.2008	-0.2484	0.2912	0.092	-0.3151	0.3577	0.0572	-0.1256	0.132	0.055	-0.0345	0.123	0.0013	0.2324	-7.4723	-11.8089	-7.9819
19	7.111	0.8703	3.5411	0.1068	0.4405	2.5932	-0.1276	-0.1368	-0.178	-0.0172	-0.0093	-0.0195	0.0747	-0.1235	0.1368	0.1917	-0.0055	-0.0172	0.1819	0.0036	0.1146	-31.6444	-7.3781	-2.1959
20	8.5033	-5.2748	-5.903	7.4181	3.4416	17.8076	0.2395	-0.168	-0.5496	0.692	-0.5946	0.7372	-0.4077	-0.8265	0.3551	0.1833	-0.1291	0.0508	0.2103	-0.047	0.1579	-43.9059	-13.5313	-7.9587
21	10.3188	8.2944	-4.8106	7.0108	-3.0215	4.3551	-0.6953	0.2515	0.1248	-0.6796	0.2178	0.3444	0.108	-0.1629	0.4775	0.1174	-0.0613	-0.1641	0.1215	0.03	0.4472	-59.6562	-8.8813	8.1952
22	1.4249	-0.5971	0.4419	0.7363	-0.0798	0.18	0.0711	0.0331	-0.0756	0.0703	0.0055	0.0105	0.0774	-0.0061	-0.0766	0.1832	-0.0079	-0.0433	0.1404	0.0208	0.148	-33.3854	-11.1839	17.8776
23	2.1768	0.4622	4.2271	0.462	0.8733	8.2107	0.4206	-0.1132	-0.3082	0.5302	0.1358	-0.1705	0.7045	-0.2322	-0.5564	0.6482	0.087	-0.1965	0.1329	0.0465	0.1451	-33.4429	-17.9347	25.5198
24	0.5621	0.3381	0.4594	1.5999	-0.551	0.8794	0.0741	-0.0023	-0.0288	0.074	-0.0257	-0.0376	0.0382	0.0308	-0.0484	0.1635	0.0016	-0.0584	0.179	-0.0042	0.1438	-24.6187	-5.9039	24.974
25	0.4708	-1.668	0.5307	6.3472	-2.9469	3.2459	-0.0644	0.0474	0.151	0.195	-0.1527	-0.5513	-0.1348	0.031	0.2171	0.152	-0.0303	-0.0893	0.1437	0.0189	0.2216	-18.0938	2.2048	21.0353
26	0.8762	-0.8597	1.0701	0.8971	-1.0831	1.4534	0.0136	0.0289	0.1276	-0.0998	-0.0494	-0.148	0.1444	0.0093	0.0358	0.1743	0.0144	-0.0397	0.1728	0.0087	0.1775	-22.9747	-4.0812	15.8825
27	4.2564	1.1355	-1.6684	7.1561	0.8116	0.8864	0.3016	0.1557	0.316	-0.1931	-0.0547	-0.704	-0.1464	-0.0918	-0.2469	0.1344	-0.0013	0.0363	0.1425	0.0351	0.3223	-23.4419	12.2823	8.7003
28	0.1941	-0.1453	-0.1882	3.1225	-0.6263	0.3827	-0.0214	-0.0015	0.1225	0.2251	0.0956	-0.3268	-0.0286	-0.0463	-0.0742	0.1592	-0.0202	-0.0246	0.1516	0.002	0.1896	-32.8321	13.3962	16.721
29	1.9747	2.4328	-0.505	8.4941	1.4288	0.9235	-0.0248	-0.501	0.01	-0.1921	0.0875	-0.3333	0.0103	0.3674	-0.0627	0.1469	-0.0498	-0.0217	0.2261	-0.0402	0.3295	-23.4434	15.0972	17.7703
30	1.0395	-0.0158	-0.0181	2.2237	-0.0929	0.1285	0.0515	-0.0231	0.0937	0.0716	-0.02	-0.1155	-0.0139	-0.0642	-0.0315	0.1679	-0.0092	0.0114	0.1314	-0.001	0.1572	-37.4193	19.8965	13.472
31	3.2477	0.1233	-0.5117	2.0036	1.3339	0.9985	0.2563	0.0643	0.2189	-0.1511	-0.0951	-0.202	-0.1334	-0.0889	-0.1612	0.2327	-0.0001	0.0455	0.1246	0.0457	0.1431	-36.0877	22.9696	5.4287
32	0.1303	0.3564	0.0242	1.2135	0.2468	0.2469	0.0252	-0.0237	0.0155	-0.0837	-0.0509	0.0207	0.0099	0.0123	0.0257	0.2216	0.0001	-0.0092	0.1601	0.0126	0.1399	-44.1302	3.2711	6.2006
33	7.4716	-2.1442	-3.8811	0.668	0.6805	6.9672	0.3219	0.1159	-0.1292	-0.106	-0.035	0.1395	-0.1064	0.0044	-0.2869	0.0695	-0.0423	-0.0424	0.1184	-0.0074	0.375	-60.4609	0.3674	8.4146
34	2.087	-1.1985	0.7749	1.6078	-1.1231	0.8248	-0.0153	-0.0356	0.0109	0.2336	0.037	0.1568	-0.1478	0.0364	-0.0217	0.1942	0.0038	0.0685	0.1495	0.0557	0.2302	-49.1817	0.4561	17.6073
35	0.6978	-1.46	0.154	3.2548	0.0485	0.7755	-0.0261	0.021	-0.1065	0.127	-0.0428	0.3103	0.0562	0.0092	0.0689	0.1247	-0.0241	0.0634	0.1327	0.0115	0.2281	-56.5173	-0.3391	18.5411
36	6.3064	-4.9816	3.4482	5.6487	-1.7135	5.4802	-0.1778	0.0362	0.0323	0.7825	-0.0865	0.9745	0.8334	-0.1191	0.2644	0.3493	-0.0459	0.3116	0.0197	-0.0161	0.6233	-63.9508	-7.9182	21.6212
37	1.0505	-0.3743	-0.4998	0.7237	-0.1051	0.4185	0.0823	0.0641	-0.1192	0.0434	-0.0414	0.238	-0.0314	0.0613	-0.0409	0.1741	0.0152	-0.0125	0.1797	-0.0064	0.2107	-50.9611	-11.469	14.1887
38	3.2319	0.3104	-2.2571	4.7984	-3.0717	3.3014	0.194	0.2209	-0.3527	-0.3355	0.0858	0.8407	0.0666	-0.1377	-0.2797	0.0752	-0.0539	-0.0819	0.1655	-0.0605	0.2684	-58.1846	-11.6959	8.4705
39	6.6273	-2.514	3.327	1.0285	-1.0271	2.7889	-0.1308	0.2917	-0.034	0.0971	-0.0211	0.0448	0.13	0.2359	0.152	0.1844	0.0094	-0.0054	0.1989	-0.0037	0.1124	-32.96	-7.7439	3.0439
40	22.3219	21.3696	-24.0998	54.5486	1.3281	43.4881	-1.7878	-0.1104	-0.2042	-1.021	1.3274	0.1852	2.2961	1.2276	0.4603	0.2965	0.2615	0.2272	0.4176	0.3846	0.5058	-22.3194	-15.6592	7.7623

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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