PDB-4h4d: IspH in complex with (E)-4-amino-3-methylbut-2-enyl diphosphate

ID or keywords:

Entry

Database: PDB / ID: 4h4d

Title

IspH in complex with (E)-4-amino-3-methylbut-2-enyl diphosphate

Components

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

Keywords

OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR /

iron-sulfur protein /

reductase / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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: 1.35 Å

Authors

Span, I. / Eisenreich, W. / Jauch, J. / Bacher, A. / Groll, M.

Citation

Journal: Angew.Chem.Int.Ed.Engl. / Year: 2013
Title: Structures of Fluoro, Amino, and Thiol Inhibitors Bound to the [Fe(4) S(4) ] Protein IspH.
Authors: Span, I. / Wang, K. / Wang, W. / Jauch, J. / Eisenreich, W. / Bacher, A. / Oldfield, E. / Groll, M.

History

Deposition	Sep 17, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 23, 2013	Provider: repository / Type: Initial release
Revision 1.1	Jan 30, 2013	Group: Database references
Revision 1.2	Feb 20, 2013	Group: Database references
Revision 1.3	Sep 20, 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	4h4d.cif.gz	265.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4h4d.ent.gz	213.4 KB	Display	PDB format
PDBx/mmJSON format	4h4d.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/h4/4h4d ftp://data.pdbj.org/pub/pdb/validation_reports/h4/4h4d	HTTPS FTP

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Related structure data

Related structure data	4h4cC 4h4eC 3ke8S 3dnf 3f7t S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3szu-2 3urk-2 3ke8-3 3kef-2 3uv7-2 3utc-2 3t0g-2 4mv0-2 4h4e-2 3uwm-1 3urk-1 3uv3-1 4mux-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

72.6 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
36.3 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)	71.320, 80.710, 112.110
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: 9 - 317

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	(-0.999358, 0.010107, 0.03436), (0.0106, 0.999843, 0.0142), (-0.034211, 0.014556, -0.999309)	-66.78647, 0.51019, -1.54392

#1: Protein	4-hydroxy-3-methylbut-2-enyl diphosphate reductase / / IspH Mass: 35675.426 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: b0029, ispH, JW0027, lytB, yaaE / 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-10E / (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate Mass: 261.107 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅H₁₃NO₇P₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 731 / 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: 2.26 Å³/Da / Density % sol: 45.6 %
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: May 13, 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: 1.35→30 Å / Num. all: 142270 / Num. obs: 139140 / % possible obs: 97.8 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.9 % / R_sym value: 0.058 / Net I/σ(I): 11
Reflection shell	Resolution: 1.35→1.45 Å / Mean I/σ(I) obs: 3.1 / R_sym value: 0.497 / % possible all: 98.1

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Processing

Software

Name	Version	Classification
XDS		data scaling
REFMAC	5.6.0117	refinement
XDS		data reduction
XSCALE		data scaling
REFMAC		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3KE8

3ke8

Resolution: 1.35→10 Å / Cor.coef. F_o:F_c: 0.965 / Cor.coef. F_o:F_c free: 0.957 / SU B: 1.827 / SU ML: 0.039 / Cross valid method: THROUGHOUT / ESU R: 0.059 / ESU R Free: 0.061 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21441	6938	5 %	RANDOM
R_work	0.19054	-	-	-
obs	0.19174	131832	97.59 %	-
all	-	139139	-	-

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: 19.627 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.07 Å²	-0 Å²	0 Å²
2-	-	-0.35 Å²	-0 Å²
3-	-	-	0.28 Å²

Refinement step

Cycle: LAST / Resolution: 1.35→10 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	46	731	5550

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.019	4897
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	2.352	1.977	6648
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.664	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.578	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.285	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.439	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.161	0.2	764
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.021	3674
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: 2391 / Refine-ID: X-RAY DIFFRACTION

Type	Rms dev position (Å)	Weight position
MEDIUM POSITIONAL	0.42	0.5
MEDIUM THERMAL	2.07	2

LS refinement shell

Resolution: 1.35→1.384 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.267	498	-
R_work	0.248	9478	-
obs	-	-	97.46 %

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	2.0594	0.0589	-0.3846	0.1286	0.141	0.2587	-0.0591	-0.0586	-0.1034	0.044	0.0279	-0.0045	0.0557	0.0326	0.0312	0.0797	0.0108	-0.0223	0.0998	0.0066	0.0734	-9.262	-7.8869	-7.7134
2	1.0182	0.7324	0.1617	0.5583	0.0963	0.0391	0.0271	-0.0803	-0.0658	-0.0262	-0.0266	-0.0583	0.0296	-0.0385	-0.0005	0.088	-0.0094	-0.0056	0.1143	-0.0143	0.0521	-30.0518	-10.0496	-11.2893
3	0.2871	0.2414	0.3737	0.4843	0.7083	1.1125	0.0355	0.0618	-0.0223	-0.0597	-0.0897	0.0391	0.003	-0.1081	0.0542	0.1405	0.0367	-0.0247	0.1287	-0.0279	0.0343	-40.3495	-12.9453	-22.3457
4	2.2846	0.0608	0.5684	1.3589	0.7971	0.5923	0.0228	-0.0108	-0.103	-0.0855	0.0246	-0.0483	-0.0473	0.0071	-0.0473	0.0946	0.0017	0.0025	0.1026	-0.0097	0.0357	-26.8722	-10.0909	-22.0022
5	3.167	-2.465	0.735	4.8249	-0.0575	0.2619	0.0758	0.3107	-0.0792	-0.3785	-0.0612	0.036	-0.0454	0.1005	-0.0146	0.128	0.022	-0.0311	0.1292	-0.0197	0.0138	-37.5007	-8.9572	-28.1559
6	0.1014	-0.3074	0.024	1.0073	0.0087	0.0965	0.0359	0.0302	-0.0328	-0.1122	-0.0746	0.1454	-0.0037	0.0242	0.0386	0.0858	0.0104	-0.0301	0.1241	-0.0228	0.0642	-41.3002	-4.3942	-21.1957
7	1.2458	1.1085	0.7044	6.6312	1.7946	0.6409	-0.0611	0.0134	0.1056	-0.1698	-0.0745	0.5091	-0.052	-0.0024	0.1355	0.0487	0.008	-0.0658	0.1105	-0.0262	0.1037	-48.6658	0.1575	-23.2054
8	0.8695	0.1747	0.0188	0.3485	0.1367	0.0585	-0.027	-0.0057	0.0047	0.0609	-0.0011	0.0876	0.0338	-0.0004	0.0281	0.0724	0.0048	-0.0091	0.1113	-0.0125	0.065	-39.3126	-0.2937	-12.2293
9	0.3197	-0.6692	0.539	5.8667	-0.7243	0.9492	0.0035	0.009	-0.0121	0.2058	-0.0123	0.454	0.0202	0.0297	0.0088	0.0282	0.0094	0.0243	0.0841	-0.0203	0.1471	-44.1171	15.8005	-9.8227
10	0.0929	-0.4043	-0.1009	2.0056	0.4369	0.1097	0.0047	0.0021	0.0104	-0.1258	0.0088	0.0592	-0.0062	0.0015	-0.0136	0.1003	0.0081	-0.0234	0.1045	0.0036	0.0531	-31.0455	12.157	-17.6919
11	0.498	0.1703	0.0933	1.1983	-0.0392	0.1199	0.0047	0.0563	0.02	-0.087	-0.0266	0.1128	-0.0688	0.0035	0.0219	0.0814	0.0162	-0.0215	0.0903	0.0071	0.0521	-34.4398	21.1952	-16.6708
12	0.3234	-0.0162	0.0762	1.3105	-0.2016	0.0499	0.0144	-0.0185	0.0234	0.0437	-0.0192	-0.057	0.002	-0.0076	0.0048	0.0884	0.0055	-0.0106	0.0929	-0.0072	0.0563	-24.2335	14.4788	-10.2754
13	0.7813	-0.0172	0.2634	0.7253	-0.7044	0.7629	0.0207	-0.0333	0.0894	0.0222	0.0061	0.0589	-0.0102	-0.0081	-0.0268	0.1061	0.0061	0.009	0.0889	-0.0143	0.0435	-29.5502	22.9041	-5.4861
14	0.4862	-0.3449	-0.1155	0.6431	-0.1144	0.1278	0.0071	-0.023	0.0176	0.0393	-0.0109	-0.0347	-0.0102	0.0079	0.0037	0.0812	0.0009	-0.0167	0.1055	-0.0045	0.0586	-19.5993	2.965	-5.9341
15	0.8293	0.2487	0.0206	0.2371	0.1081	0.0761	0.0226	0.0263	0.0349	-0.0348	-0.0036	-0.0664	-0.0246	-0.0258	-0.019	0.0671	-0.0043	0.0043	0.0896	-0.0051	0.1088	-11.615	0.5053	-15.9028
16	1.3067	-0.0258	0.2219	0.8871	1.0053	2.0828	-0.0146	0.0269	-0.0568	-0.1326	0.0896	-0.1733	0.0911	0.1651	-0.075	0.0897	0.0069	0.0535	0.0773	-0.0031	0.1055	-2.6602	-8.3585	-20.6394
17	0.0531	-0.1039	0.0156	0.2427	-0.0032	0.1401	0.0126	-0.0206	0.0027	-0.0045	0.0029	-0.0459	0.033	-0.0393	-0.0156	0.076	0.0062	-0.0088	0.0925	0.004	0.0862	-14.8327	-11.5139	-13.7085
18	0.4609	-0.6413	-0.435	2.0544	2.1811	2.5954	0.0554	-0.0657	-0.0544	0.2003	-0.0053	-0.0393	0.325	-0.115	-0.0501	0.0915	0.0017	-0.0117	0.115	0.0024	0.0842	-7.7733	-11.7703	-7.748
19	2.5005	0.2133	0.8819	0.1339	0.3957	1.2182	-0.1222	-0.1383	-0.207	-0.0087	0.0044	0.0452	-0.0393	-0.0669	0.1178	0.0695	-0.0021	0.0004	0.1398	-0.0119	0.0609	-32.0914	-7.2644	-2.4264
20	14.3065	9.1199	0.1039	8.3407	1.795	1.1834	0.508	-0.6517	0.0332	0.1037	-0.9795	0.7	-0.1449	-0.394	0.4715	0.0596	-0.0073	-0.0538	0.2053	-0.1591	0.1828	-44.4858	-13.6513	-8.6157
21	0.7233	-0.2967	-0.242	0.1571	0.0023	0.351	-0.0263	0.0957	-0.0425	-0.0056	-0.0187	0.0088	0.0601	-0.07	0.045	0.0775	-0.0166	0.0013	0.1139	-0.0155	0.0606	-57.1409	-8.0694	7.9713
22	0.7574	-0.4274	0.1625	0.3498	-0.2043	0.1859	0.0047	0.0217	-0.0222	0.0217	0.0022	0.0015	0.0304	0.0023	-0.007	0.1007	-0.0003	-0.0195	0.0879	0.0049	0.0531	-34.1334	-11.3181	17.6532
23	5.2959	-1.8317	-0.1488	0.7575	-0.2644	0.8215	-0.0647	-0.2146	0.0151	0.0518	0.1341	0.0137	-0.0441	-0.1132	-0.0695	0.098	0.0022	-0.0574	0.1065	-0.0053	0.0768	-34.1193	-18.1605	25.4324
24	0.1603	-0.1495	0.0652	0.2175	-0.1761	0.2612	0.0369	0.0066	-0.0043	-0.0073	0.0087	-0.0031	-0.0032	0.0398	-0.0456	0.0743	-0.0004	-0.0386	0.1036	-0.0168	0.0726	-25.2095	-6.0942	24.7533
25	0.1418	-0.7643	0.2108	4.4536	-0.9455	0.5765	-0.0237	0.0266	0.0691	0.0144	-0.1443	-0.2781	-0.0026	0.006	0.1681	0.0724	-0.0141	-0.0291	0.0863	0.0222	0.1044	-18.7649	2.0763	20.5714
26	0.3986	-0.2501	0.4952	0.2364	-0.4018	0.7265	-0.0243	0.0825	-0.008	-0.0222	0.004	-0.0321	0.0263	0.0511	0.0203	0.0741	0.0046	-0.0111	0.117	-0.0153	0.0781	-23.681	-4.1522	15.546
27	0.2679	0.4793	-0.3197	2.4779	0.0424	0.6694	0.0199	0.0152	-0.0195	-0.0359	-0.0721	-0.1711	-0.0027	-0.0365	0.0521	0.0502	-0.003	0.02	0.0906	0.0482	0.161	-24.0526	12.3676	8.9988
28	0.3702	0.1414	-0.1515	1.5398	-0.5189	0.206	-0.035	-0.0095	0.0936	0.149	0.0165	-0.1552	-0.0298	-0.0093	0.0185	0.0965	-0.0138	-0.0258	0.083	0.0007	0.0774	-33.5889	13.2869	16.7044
29	0.0905	0.0175	0.2194	0.0059	0.0499	0.5929	-0.0196	-0.006	0.0469	0.0068	-0.0133	-0.0085	0.0295	0.0275	0.0329	0.0781	0.0052	-0.0698	0.0932	-0.0179	0.1598	-24.3217	15.1211	17.9004
30	0.4299	-0.1116	0.143	1.4859	-0.1724	0.0665	-0.0241	0.0066	0.0326	0.111	0.0146	-0.1049	-0.014	-0.0207	0.0095	0.0888	-0.0045	-0.0005	0.0855	0.0077	0.069	-38.2347	19.7853	13.3545
31	0.8923	-0.1085	0.2082	1.3645	1.0673	0.9329	0.07	0.0486	0.14	-0.0674	-0.0382	-0.1047	-0.0279	-0.0227	-0.0318	0.1098	-0.0011	0.0244	0.0788	0.0078	0.062	-36.6764	22.8748	5.3003
32	0.2516	0.4312	-0.0255	1.0212	0.2376	0.289	0.0013	0.0293	-0.0044	-0.0192	-0.0006	-0.0163	-0.0103	-0.0351	-0.0007	0.0773	0.0008	-0.0009	0.1116	0.0089	0.0506	-44.7813	3.2134	5.9814
33	3.0506	-0.0636	-1.486	1.7128	-1.5383	2.1632	0.0473	0.198	0.0698	0.0196	0.1088	0.1288	-0.04	-0.1947	-0.1561	0.028	-0.0032	0.007	0.1197	-0.0072	0.0873	-61.1366	0.0454	8.1122
34	0.8378	-0.1041	-0.1097	0.2084	-0.1687	0.1947	0.0051	-0.0171	0.0107	0.07	0.0086	0.0296	-0.047	-0.0046	-0.0137	0.0927	-0.0003	0.0155	0.1031	0.0064	0.0523	-49.8138	0.2521	17.3676
35	0.8434	-0.6687	-0.0986	1.8345	-0.5523	0.3282	0.0196	-0.0068	-0.0102	0.0914	0.0096	0.113	-0.0291	-0.0096	-0.0292	0.0782	0.0022	0.0334	0.0943	-0.0032	0.0625	-57.1874	-0.6112	18.2725
36	2.4324	-0.5011	2.0358	0.6173	-1.3808	4.5973	-0.1967	-0.0625	0.0855	0.112	0.0374	0.149	0.1312	-0.2321	0.1593	0.1939	-0.044	0.1729	0.0997	-0.0271	0.206	-64.5978	-8.5318	21.0877
37	0.4188	-0.1159	-0.2113	0.471	0.124	0.1191	-0.0229	0.0514	-0.0287	0.0457	0.0098	0.0258	0.0168	-0.0077	0.0131	0.0733	-0.0107	0.007	0.0944	0.0016	0.0751	-51.4101	-11.6914	13.8244
38	1.73	0.8066	-1.1577	1.6494	-1.4835	1.9466	-0.0986	0.2132	-0.2576	-0.0969	0.0371	0.0786	0.1344	-0.157	0.0615	0.0359	-0.0373	0.0103	0.1077	-0.0409	0.073	-58.5303	-11.8577	7.984
39	0.8923	-0.1473	0.8254	0.5273	-0.2262	0.8616	-0.0399	0.1228	-0.0625	-0.0102	0.0309	-0.0242	0.007	0.081	0.009	0.0696	0.0014	0.0207	0.1344	-0.0131	0.0598	-33.5399	-7.6658	2.7845
40	7.237	5.9891	5.198	26.3392	4.5842	6.5155	-0.0379	0.4111	-0.03	-0.2598	-0.4523	-0.8769	1.1487	0.8993	0.4902	0.5024	0.267	0.2315	0.1885	0.1457	0.1329	-23.3897	-15.924	7.5162

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 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	2 - 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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