PDB-3szu: IspH:HMBPP complex structure of E126Q mutant

ID or keywords:

Entry

Database: PDB / ID: 3szu

Title

IspH:HMBPP complex structure of E126Q mutant

Components

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

Keywords

OXIDOREDUCTASE / 3Fe-4S iron-sulfur cluster / conserved cysteine / IPP and DMAPP production final step /

non-mevalonate pathway / substrate 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-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: 1.4 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_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_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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PDBx/mmCIF format	3szu.cif.gz	273.3 KB	Display	PDBx/mmCIF format
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Validation report

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

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Related structure data

Related structure data	3szlC 3szoC 3t0fC 3t0gC 3f7tS 3dnf S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3zgn-2 3uv3-2 3uv7-1 3f7t-1 3utc-2 3utd-1 4h4d-2 3uv6-2 4eb3-2 4mux-1 4h4e-2 3kef-2 3uv6-1 3uwm-1 3urk-1 3f7t-2 3ke8-2 3t0g-1 3kef-3 4muy-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

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

73.6 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)	70.190, 80.390, 112.010
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: 36222.047 Da / Num. of mol.: 2 / Mutation: E126Q 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-F3S / FE3-S4 CLUSTER / Iron–sulfur cluster Mass: 295.795 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe₃S₄
#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.: 529 / 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: 2.18 Å³/Da / Density % sol: 43.61 %
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: 1.4→20 Å / Num. all: 124650 / Num. obs: 124027 / % possible obs: 99.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / R_merge(I) obs: 0.105 / Net I/σ(I): 12.1
Reflection shell	Resolution: 1.4→1.5 Å / R_merge(I) obs: 0.406 / Mean I/σ(I) obs: 4.9 / % possible all: 99.9

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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: 1.4→10 Å / Cor.coef. F_o:F_c: 0.961 / Cor.coef. F_o:F_c free: 0.946 / SU B: 1.981 / SU ML: 0.037 / Cross valid method: THROUGHOUT / ESU R: 0.069 / ESU R Free: 0.065 / 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	0.21512	6233	5 %	RANDOM
R_work	0.17476	-	-	-
obs	0.17676	118417	100 %	-
all	-	124650	-	-

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: 14.398 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.21 Å²	0 Å²	0 Å²
2-	-	-0.74 Å²	0 Å²
3-	-	-	0.96 Å²

Refinement step

Cycle: LAST / Resolution: 1.4→10 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	44	529	5346

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.027	0.022	4891
X-RAY DIFFRACTION	r_angle_refined_deg	2.257	1.974	6630
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.714	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.346	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.474	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.242	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.195	0.2	762
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.021	3674
X-RAY DIFFRACTION	r_mcbond_it	2.321	1.5	3075
X-RAY DIFFRACTION	r_mcangle_it	3.119	2	4965
X-RAY DIFFRACTION	r_scbond_it	4.527	3	1816
X-RAY DIFFRACTION	r_scangle_it	6.467	4.5	1653
X-RAY DIFFRACTION	r_rigid_bond_restr	2.772	3	4891
X-RAY DIFFRACTION	r_sphericity_free	9.577	3	529
X-RAY DIFFRACTION	r_sphericity_bonded	4.725	3	4819

Refine LS restraints NCS

Dom-ID: 1 / Ens-ID: 1 / Number: 2390 / Refine-ID: X-RAY DIFFRACTION

Auth asym-ID	Type	Rms dev position (Å)	Weight position
A	medium positional	0.4	0.5
A	medium thermal	1.78	2
B	medium positional	0.4	0.5
B	medium thermal	1.78	2

LS refinement shell

Resolution: 1.4→1.436 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.257	451	-
R_work	0.2	8562	-
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	1.1634	-0.0742	-0.1538	0.0837	0.0037	0.1363	0.0155	-0.0902	-0.1038	0.0396	-0.0113	0.0002	0.0378	0.014	-0.0043	0.0409	-0.0014	-0.0152	0.0282	0.0015	0.0162	-8.9613	-8.0386	-6.8263
2	1.3981	0.1728	0.6898	0.4848	-0.1575	0.4678	0.0946	-0.082	-0.1205	-0.0331	-0.0307	-0.009	0.0686	-0.0272	-0.0639	0.0237	-0.0062	-0.0049	0.0273	-0.0072	0.0199	-29.3587	-10.1888	-10.2953
3	1.8655	-0.1621	1.3146	0.0359	-0.0788	0.9842	0.2546	0.1988	-0.1961	-0.0258	-0.0797	0.0007	0.1827	0.0537	-0.175	0.0589	0.0403	-0.0412	0.1528	0.0153	0.0444	-39.903	-12.9632	-21.9666
4	2.6998	-0.6106	0.452	0.5077	0.0118	0.111	0.0721	0.0884	-0.2137	-0.0824	-0.0362	0.0464	-0.0097	0.0095	-0.0359	0.0263	0.0086	-0.0043	0.027	-0.0205	0.0255	-25.9595	-10.0881	-21.7496
5	2.9878	-1.1603	1.0748	1.4886	0.1522	0.6997	0.0008	0.2959	-0.0413	-0.0194	-0.015	0.0605	-0.0141	0.1572	0.0142	0.0208	0.0202	-0.021	0.0629	-0.022	0.0225	-37.2214	-10.0253	-27.9274
6	0.4625	0.5558	0.6149	0.8226	0.7943	0.8374	0.0188	0.0118	0.0189	-0.0122	-0.0608	0.0745	0.0132	-0.0115	0.042	0.0204	0.0127	-0.0114	0.0403	-0.0216	0.0216	-41.2034	-4.0508	-20.7483
7	0.9716	1.2817	0.3796	4.4508	2.2301	2.2044	0.0173	-0.0107	0.149	0.0455	-0.15	0.4586	0.0001	-0.1567	0.1327	0.0227	0.0225	-0.0259	0.0344	-0.0418	0.1049	-48.3963	-0.2456	-22.0407
8	0.08	-0.0377	-0.0519	0.2352	0.2964	0.3809	0.0217	-0.0083	0.0207	0.0268	-0.0365	0.0219	0.0294	-0.0409	0.0148	0.0209	-0.0037	0.0146	0.0341	-0.0114	0.0261	-38.6687	-0.1353	-10.7818
9	0.8425	-1.9237	0.6859	7.2055	-1.1289	0.6511	-0.075	-0.0457	-0.0874	0.4795	0.1289	0.6366	-0.0219	-0.0172	-0.0539	0.046	0	0.0778	0.0133	-0.0228	0.1741	-43.5553	15.9105	-8.8622
10	0.3169	-0.3922	-0.116	1.3773	0.1767	0.0516	-0.0017	0.0047	0.0283	-0.1274	0.0118	0.0761	-0.0126	0.0081	-0.0102	0.0406	-0.0015	-0.0087	0.0221	-0.0004	0.02	-30.4254	11.4428	-17.9924
11	0.4343	0.0588	0.1759	1.0707	-0.2992	0.3442	-0.0182	0.0915	0.0551	-0.0361	0.0053	0.1598	-0.0731	0.0175	0.0129	0.0381	0.0067	-0.0204	0.0223	0.0068	0.0386	-34.1772	21.0136	-16.3339
12	0.2009	0.0713	0.2618	1.0467	-0.0612	0.3649	-0.0159	0.0045	-0.0012	0.0433	0.0057	-0.0693	-0.028	0.0027	0.0102	0.0204	0.0001	0.0039	0.0152	-0.0088	0.0126	-23.4254	14.1471	-9.9604
13	1.3023	-0.5336	0.529	0.7648	-0.8166	0.8741	0.0416	-0.0211	0.0642	0.0716	0.0016	0.0418	-0.0766	0.0032	-0.0432	0.0739	-0.0009	0.0208	0.0035	-0.0062	0.0182	-29.2901	22.4303	-4.7466
14	0.3873	-0.4247	-0.1161	0.5392	-0.0114	0.3037	-0.0117	-0.0265	0.0288	0.0234	0.0195	-0.0291	-0.0095	0.0128	-0.0078	0.0202	-0.008	0.0018	0.0299	-0.014	0.0088	-19.2136	2.8068	-5.192
15	0.5012	0.0292	0.047	0.2923	0.1319	0.072	0.0276	0.0201	0.0294	-0.0276	-0.0118	-0.0688	-0.0081	-0.0187	-0.0158	0.01	0.0008	0.0125	0.0245	-0.0111	0.0334	-11.3246	0.4541	-15.8387
16	2.1015	-0.3803	-0.5893	0.1435	-0.0172	1.9652	0.014	0.1392	-0.146	-0.0501	-0.0051	-0.0529	0.0254	0.1442	-0.0088	0.0321	-0.0182	0.0554	0.0432	-0.0547	0.1151	-2.8822	-8.6367	-20.8706
17	0.4061	0.1864	-0.0837	0.1195	0.0209	0.1213	0.0375	-0.016	-0.0674	0.03	-0.0174	-0.0497	0.0135	-0.0141	-0.02	0.0163	-0.0002	-0.0099	0.019	0.0001	0.0313	-14.5848	-12.0539	-13.3099
18	1.3476	-0.2335	-0.7866	0.7736	0.4829	0.8944	-0.003	-0.1529	-0.1381	0.0795	0.0443	-0.1163	0.077	0.0709	-0.0413	0.0198	0.0078	-0.0233	0.0348	0.0166	0.0524	-7.8846	-11.6429	-7.0909
19	1.7171	0.128	0.8568	0.0116	0.102	1.4158	-0.0165	-0.172	-0.0978	-0.0015	-0.0084	-0.0051	0.0563	-0.0831	0.0249	0.0225	-0.0087	0.0084	0.0344	0.0066	0.0116	-31.313	-7.3379	-1.6819
20	1.7138	2.3084	-1.9105	10.7227	4.4862	8.6777	0.0302	-0.0226	0.0463	0.4164	-0.3673	0.4804	0.3251	-0.2989	0.3371	0.0321	-0.0427	0.0185	0.0659	-0.0132	0.0249	-43.9833	-13.5768	-7.6827
21	1.7588	-0.2249	-0.11	0.1432	-0.0471	0.252	-0.018	0.0943	-0.2281	-0.0092	0.0042	0.1294	0.021	0.0009	0.0138	0.0179	-0.0002	-0.0006	0.0087	0.0056	0.1314	-56.483	-7.5408	7.7794
22	0.4795	-0.185	0.2152	0.5072	-0.1014	0.2114	0.0438	0.0241	-0.0364	0.0644	0.0083	0.0331	0.0394	0.0118	-0.0521	0.0318	0.0029	-0.0047	0.0131	0.0027	0.0174	-33.9205	-10.9048	18.093
23	6.7827	1.0597	-2.5959	0.2266	-0.5505	1.3388	0.1025	-0.0441	-0.1101	-0.0064	-0.0259	0.0317	0.0217	0.0582	-0.0766	0.0619	-0.0153	-0.0361	0.0149	-0.0075	0.0462	-33.6596	-17.7755	25.778
24	0.1056	0.1664	0.0879	0.2854	0.0959	0.1671	0.0512	0.0025	-0.0186	0.0763	-0.012	-0.0216	0.0478	0.0238	-0.0392	0.039	-0.0023	-0.0138	0.0273	-0.0001	0.0145	-24.3269	-5.577	25.1932
25	0.5432	-0.3061	0.9473	3.1783	-0.963	1.7135	-0.0379	0.0617	0.0302	0.0968	-0.0552	-0.3185	-0.0743	0.1089	0.0931	0.0217	-0.0102	-0.0316	0.0236	0.0105	0.0601	-18.1792	2.2816	21.0424
26	0.2725	-0.3305	0.3646	0.4673	-0.3967	0.5705	0.0139	0.031	0.0086	-0.0212	0.0174	-0.0485	-0.0135	0.0676	-0.0313	0.0184	0.0006	0.0092	0.0538	-0.0224	0.0329	-23.3787	-3.9227	15.3604
27	1.1657	-1.0841	-0.3448	4.0613	1.1829	0.346	0.1006	0.0583	0.1859	-0.3044	0.046	-0.492	-0.0874	0.008	-0.1466	0.0344	-0.0152	0.0386	0.0276	0.0084	0.0818	-23.6573	12.1123	8.7474
28	0.406	0.7713	-0.2176	1.9805	-0.6835	0.5214	0.0022	-0.018	0.0277	0.1212	0.0288	-0.0561	-0.0301	-0.0044	-0.031	0.0531	0.0103	-0.0187	0.0153	-0.0226	0.0538	-32.8234	13.27	17.1793
29	0.4499	0.5727	-0.2859	2.0241	-0.0698	0.252	0.0144	-0.0783	-0.0087	0.0689	0.0152	-0.2115	0.0097	0.0723	-0.0296	0.0192	-0.0087	-0.0115	0.031	-0.012	0.0699	-23.2358	15.1483	17.9828
30	0.4437	0.0828	0.2002	1.1586	0.0137	0.1433	-0.0207	-0.0023	0.0367	0.0617	0.0354	0.0426	-0.0453	0.0073	-0.0147	0.03	-0.0009	0.0231	0.0077	-0.0001	0.0253	-37.8937	19.7738	13.4124
31	0.9858	-0.0478	0.0192	1.1212	0.6945	0.4327	0.0371	0.0477	0.0846	-0.0963	0.0124	-0.0896	-0.0568	0.009	-0.0495	0.0694	0.0014	0.0261	0.0026	0.0035	0.0182	-36.1452	22.9876	5.4785
32	0.0737	0.2009	0.1062	0.605	0.4352	0.5263	-0.015	0.0127	0.0236	-0.0389	0.0231	0.0469	-0.0133	-0.0064	-0.008	0.0139	0.0051	0.0048	0.0209	0.0166	0.0251	-44.0234	3.352	5.9524
33	4.6519	-1.1623	-1.2357	0.5103	-0.5929	4.0766	0.331	0.103	-0.1496	-0.0818	-0.0768	0.1319	-0.0843	0.1557	-0.2542	0.0283	0.0057	0.0176	0.0122	-0.0314	0.2333	-60.6581	0.4601	8.3141
34	0.5229	-0.2331	0.0004	0.535	-0.1488	0.0571	0.0208	0.0111	-0.0022	0.1205	0.0077	0.126	-0.0404	0.0067	-0.0285	0.0417	0.0095	0.0452	0.0201	0.0221	0.06	-49.0985	0.4875	17.7835
35	0.554	-1.0904	0.057	2.2925	0.2346	0.8517	-0.0467	0.0267	-0.0764	0.1143	-0.0607	0.2142	0.012	-0.0346	0.1073	0.0304	0.0082	0.0535	0.0079	0.011	0.1024	-56.5233	-0.3004	18.599
36	4.464	-2.785	1.3761	2.078	-2.3947	8.7581	-0.6648	0.0067	-0.0867	0.4207	0.1272	0.0929	0.1517	-0.6489	0.5375	0.2013	-0.018	0.2117	0.0522	-0.0219	0.3932	-63.781	-7.6677	21.6647
37	0.4655	-0.2096	-0.1049	1.467	0.122	0.0291	0.017	0.0692	-0.0389	0.1074	-0.0268	0.2133	-0.0006	-0.0135	0.0098	0.016	0.001	0.0281	0.0207	-0.0017	0.0815	-50.8217	-11.5461	14.0923
38	3.1684	0.8932	-2.9188	6.109	-4.2338	5.4361	0.0868	0.4893	-0.4122	-0.3472	0.0718	0.9941	0.1807	-0.172	-0.1586	0.0273	0.0289	-0.0753	0.1497	-0.0462	0.2775	-57.81	-11.1635	7.9209
39	1.3206	-0.2372	0.8927	0.125	-0.3983	1.3088	-0.0379	0.1165	-0.0623	-0.0093	-0.0046	-0.0135	0.0358	0.0589	0.0425	0.0186	0.0108	0.0168	0.0378	0.003	0.0178	-33.304	-7.8076	3.1484
40	5.6289	0.1207	-0.8465	9.3547	-0.5738	6.3187	0.1196	0.1394	-0.0887	-0.3587	-0.3105	-0.4031	0.3782	0.1346	0.1909	0.0478	0.0341	0.0203	0.0304	0.0114	0.0233	-22.3908	-15.7323	8.0694

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	1	A	997
3	X-RAY DIFFRACTION	2	A	8 - 24
4	X-RAY DIFFRACTION	3	A	25 - 37
5	X-RAY DIFFRACTION	4	A	38 - 49
6	X-RAY DIFFRACTION	5	A	50 - 64
7	X-RAY DIFFRACTION	6	A	65 - 77
8	X-RAY DIFFRACTION	7	A	78 - 89
9	X-RAY DIFFRACTION	8	A	90 - 103
10	X-RAY DIFFRACTION	9	A	104 - 114
11	X-RAY DIFFRACTION	10	A	115 - 127
12	X-RAY DIFFRACTION	11	A	128 - 162
13	X-RAY DIFFRACTION	12	A	163 - 181
14	X-RAY DIFFRACTION	13	A	182 - 193
15	X-RAY DIFFRACTION	14	A	194 - 210
16	X-RAY DIFFRACTION	15	A	211 - 246
17	X-RAY DIFFRACTION	16	A	247 - 261
18	X-RAY DIFFRACTION	17	A	262 - 280
19	X-RAY DIFFRACTION	18	A	281 - 297
20	X-RAY DIFFRACTION	19	A	298 - 304
21	X-RAY DIFFRACTION	20	A	305 - 309
22	X-RAY DIFFRACTION	21	B	1 - 7
23	X-RAY DIFFRACTION	21	B	997
24	X-RAY DIFFRACTION	22	B	8 - 49
25	X-RAY DIFFRACTION	23	B	50 - 54
26	X-RAY DIFFRACTION	24	B	55 - 76
27	X-RAY DIFFRACTION	25	B	77 - 86
28	X-RAY DIFFRACTION	26	B	87 - 100
29	X-RAY DIFFRACTION	27	B	101 - 112
30	X-RAY DIFFRACTION	28	B	113 - 127
31	X-RAY DIFFRACTION	29	B	128 - 140
32	X-RAY DIFFRACTION	30	B	141 - 181
33	X-RAY DIFFRACTION	31	B	182 - 193
34	X-RAY DIFFRACTION	32	B	194 - 207
35	X-RAY DIFFRACTION	33	B	208 - 216
36	X-RAY DIFFRACTION	34	B	217 - 235
37	X-RAY DIFFRACTION	35	B	236 - 248
38	X-RAY DIFFRACTION	36	B	249 - 261
39	X-RAY DIFFRACTION	37	B	262 - 280
40	X-RAY DIFFRACTION	38	B	281 - 297
41	X-RAY DIFFRACTION	39	B	298 - 305
42	X-RAY DIFFRACTION	40	B	306 - 310

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