PDB-4muy: IspH in complex with pyridin-4-ylmethyl diphosphate

ID or keywords:

Entry

Database: PDB / ID: 4muy

Title

IspH in complex with pyridin-4-ylmethyl diphosphate

Components

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

Keywords

OXIDOREDUCTASE / Iron-sulfur protein / Reductase / pyridin-4-ylmethyl diphosphate / Cytosol

Function / homology

4-hydroxy-3-methylbut-2-enyl diphosphate reductase, catalytic domain / Rossmann fold - #11270 / Cobalt-precorrin-4 Transmethylase; domain 1 / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta / pyridin-4-ylmethyl trihydrogen diphosphate / FE3-S4 CLUSTER / :

Function and homology information

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

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

Citation

Journal: J.Am.Chem.Soc. / Year: 2014
Title: Insights into the Binding of Pyridines to the Iron-Sulfur Enzyme IspH.
Authors: Span, I. / Wang, K. / Eisenreich, W. / Bacher, A. / Zhang, Y. / Oldfield, E. / Groll, M.

History

Deposition	Sep 23, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 11, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jul 9, 2014	Group: Database references
Revision 1.2	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_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_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	4muy.cif.gz	277 KB	Display	PDBx/mmCIF format
PDB format	pdb4muy.ent.gz	224.9 KB	Display	PDB format
PDBx/mmJSON format	4muy.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4muy_validation.pdf.gz	1.1 MB	Display	wwPDB validaton report
Full document	4muy_full_validation.pdf.gz	1.1 MB	Display
Data in XML	4muy_validation.xml.gz	29.1 KB	Display
Data in CIF	4muy_validation.cif.gz	43.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mu/4muy ftp://data.pdbj.org/pub/pdb/validation_reports/mu/4muy	HTTPS FTP

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Related structure data

Related structure data	4muxC 4mv0C 4mv5C 3ke8S 3dnf 3f7t S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3uv6-1 4h4e-2 4mux-2 3urk-1 3utd-1 3utc-2 3uwm-1 3kef-2 4mv0-2 3kel-3 3kef-3 4eb3-1 3zgl-1 3szu-2 3f7t-1 4h4d-2 3szl-1 3kem-2 3urk-2 3szl-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 - 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

73.3 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)	70.190, 80.460, 110.890
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	(-0.999605, -0.008808, 0.026682), (-0.009182, 0.999861, -0.013925), (-0.026556, -0.014165, -0.999547)	-4.31641, 0.08889, -0.00479

#1: Protein	4-hydroxy-3-methylbut-2-enyl diphosphate reductase Mass: 36107.941 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K-12 / Gene: ECDH1ME8569_0026, ispH / Plasmid: pQE30 / Production host: Escherichia coli (E. coli) / Strain (production host): XL-1 blue References: UniProt: C9QSC3, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase
#2: Chemical	ChemComp-F3S / FE3-S4 CLUSTER Mass: 295.795 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe₃S₄
#3: Chemical	ChemComp-2E5 / pyridin-4-ylmethyl trihydrogen diphosphate Mass: 269.086 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₉NO₇P₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 539 / 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: 2.17 Å³/Da / Density % sol: 43.26 %
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: Dec 5, 2012
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: 1.8→40 Å / Num. all: 58881 / Num. obs: 58292 / % possible obs: 99 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.9 % / R_sym value: 0.088 / Net I/σ(I): 8.92
Reflection shell	Resolution: 1.8→1.9 Å / Mean I/σ(I) obs: 2.81 / R_sym value: 0.416 / % possible all: 99.4

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Processing

Software

Name	Version	Classification
XDS		data scaling
REFMAC	5.7.0029	refinement
XDS		data reduction
XSCALE		data scaling
REFMAC	5.7.0029	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3KE8

3ke8

Resolution: 1.8→10 Å / Cor.coef. F_o:F_c: 0.967 / Cor.coef. F_o:F_c free: 0.947 / SU B: 6.986 / SU ML: 0.096 / Cross valid method: THROUGHOUT / ESU R: 0.282 / ESU R Free: 0.128 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2235	2915	5 %	RANDOM
R_work	0.1771	-	-	-
all	0.17941	55952	-	-
obs	0.17941	55376	98.97 %	-

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: 26.303 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.9 Å²	0 Å²	0 Å²
2-	-	-3.47 Å²	0 Å²
3-	-	-	2.57 Å²

Refinement step

Cycle: LAST / Resolution: 1.8→10 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4773	0	46	539	5358

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.019	4895
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	4751
X-RAY DIFFRACTION	r_angle_refined_deg	1.348	1.976	6636
X-RAY DIFFRACTION	r_angle_other_deg	0.764	3	10900
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.285	5	617
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.698	24.159	226
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.358	15	853
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.694	15	44
X-RAY DIFFRACTION	r_chiral_restr	0.083	0.2	762
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	5553
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1075
X-RAY DIFFRACTION	r_rigid_bond_restr	2.555	3	9646
X-RAY DIFFRACTION	r_sphericity_free	37.127	5	147
X-RAY DIFFRACTION	r_sphericity_bonded	10.933	5	9964

LS refinement shell

Resolution: 1.8→1.845 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.288	207	-
R_work	0.236	3940	-
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	6.7828	1.6143	-1.0156	0.468	-0.3678	0.3459	-0.019	0.0957	0.0857	-0.0153	0.0567	0.0525	0.0186	-0.0649	-0.0377	0.1533	-0.0028	0.0022	0.1634	-0.0112	0.1172	-28.0898	-8.7556	7.5683
2	3.597	-1.4694	0.6132	1.0492	-0.4218	0.3425	0.0327	0.0032	-0.1782	0.0289	0.0011	0.0139	0.0769	0.0201	-0.0338	0.1425	-0.0001	-0.0074	0.1445	-0.0008	0.0458	-5.5312	-9.763	11.0077
3	0.8393	0.0799	0.3482	1.7808	-0.1291	0.8266	0.0094	-0.0992	-0.0373	0.1111	-0.0239	-0.1334	0.0432	0.0438	0.0144	0.1445	0.0002	-0.0158	0.1637	0.0196	0.087	4.7132	-13.104	21.8031
4	2.3993	-0.4236	0.4208	0.789	-0.191	1.497	0.033	-0.0138	-0.056	0.0631	-0.0144	0.1826	0.0331	-0.0336	-0.0186	0.1528	-0.0017	-0.0005	0.1543	0.0013	0.0546	-8.4009	-9.9584	21.497
5	2.5001	0.7192	1.2805	1.7619	-0.5969	1.2585	0.0386	-0.0428	0.07	0.2532	-0.0828	0.0335	-0.1175	0.0379	0.0442	0.2005	-0.0109	0.0116	0.1947	0.0104	0.0708	2.1022	-9.2765	27.6972
6	0.2047	0.0057	0.232	0.2291	0.2028	0.4446	0.046	0.0164	-0.0519	0.0242	0.0228	-0.0546	0.028	0.0569	-0.0688	0.1766	-0.0119	-0.0231	0.1958	0.0335	0.1284	5.7798	-4.9101	20.809
7	0.4889	0.4348	-0.9833	3.4917	-0.9917	1.985	0.0341	-0.016	-0.0268	0.1074	-0.1046	-0.4834	-0.0991	0.0443	0.0705	0.1639	-0.0059	-0.0395	0.1826	0.0073	0.1263	12.8324	0.2552	22.6241
8	0.4585	0.2931	-0.2015	0.2047	-0.0449	0.563	-0.0329	-0.0254	-0.0879	-0.0325	-0.0077	-0.067	0.0396	0.0578	0.0406	0.1663	-0	0.0083	0.1701	0.0077	0.0916	3.4576	-0.244	11.6291
9	1.728	0.5998	-0.5433	4.7973	1.303	1.3421	-0.0556	0.0623	0.0492	-0.1385	-0.0142	-0.4116	0.007	0.0701	0.0699	0.158	-0.0048	-0.0038	0.1737	0.0223	0.1197	8.6388	15.0571	9.0669
10	0.1842	0.1246	-0.3421	2.4308	-0.8373	0.7927	0.01	0.0031	-0.0071	0.1099	-0.041	-0.0761	-0.0495	-0.0058	0.031	0.1591	-0.0051	-0.0062	0.164	-0.0029	0.0739	-4.4582	12.2952	17.2487
11	0.4054	-0.485	-0.0123	1.4128	-0.134	0.0857	-0.0157	-0.0342	0.0703	0.0814	-0.0019	-0.0757	-0.0472	0.0419	0.0177	0.162	-0.0091	-0.0092	0.1653	-0.0053	0.0811	-0.8108	21.1737	16.2471
12	0.3788	-0.0609	-0.1691	2.062	-0.3374	0.4772	-0.0089	-0.0022	0.0612	0.0423	0.0322	0.1242	-0.0312	-0.0132	-0.0233	0.1506	-0.0029	-0.0009	0.1462	0.0024	0.0621	-10.6032	14.3075	10.0863
13	0.3276	-0.2532	-0.0988	1.4855	0.8894	0.5442	-0.0134	0.0108	0.0225	-0.0236	-0.0216	0.0427	-0.008	0.0024	0.035	0.1677	0.0003	0.0034	0.1652	0.0038	0.0787	-5.9692	22.7643	5.1728
14	1.1713	0.3153	0.291	0.4189	0.4682	0.5457	-0.01	0.1085	0.1011	-0.0148	-0.0086	0.0558	-0.0086	-0.0261	0.0185	0.1386	0.0008	-0.0045	0.1472	0.0103	0.089	-16.1245	2.7477	5.8475
15	1.6228	0.0804	0.1018	0.9408	-0.1964	0.1956	-0.0275	-0.0659	0.0628	0.0738	-0.0117	0.1536	0.0082	-0.0251	0.0393	0.1543	-0.0017	0.0015	0.1569	-0.0155	0.0651	-23.7945	0.4161	15.5683
16	1.4173	0.053	0.0259	1.1086	0.2308	2.3599	-0.0117	-0.1649	-0.006	0.1299	-0.013	0.212	0.047	-0.1768	0.0247	0.1325	-0.0107	-0.0245	0.1541	-0.0011	0.0713	-32.822	-8.5611	20.185
17	2.073	1.066	-0.1517	0.9404	0.0913	0.2926	0.0075	0.0009	-0.1272	0.0145	-0.0231	0.0332	0.0442	-0.0182	0.0157	0.1487	0.0007	0.0024	0.1532	-0.0035	0.0679	-20.4935	-11.5721	13.5861
18	1.4287	1.1411	-1.4659	1.4039	-2.0422	3.2472	-0.0634	0.0384	0.032	-0.0656	0.0456	0.0301	0.2306	-0.0144	0.0178	0.1474	0.0119	-0.0088	0.1339	-0.0209	0.0955	-27.652	-11.5877	7.8703
19	3.0902	0.5122	1.6163	0.0963	0.3165	1.0603	0.0393	0.0883	-0.1016	0.0115	0.0199	-0.0142	0.0632	0.0634	-0.0593	0.1653	-0.0071	0.0028	0.1622	0.0027	0.0601	-3.4143	-7.4474	2.338
20	13.6748	2.0602	-7.7466	0.456	-0.8086	5.7006	-0.2275	0.1916	0.2447	-0.074	0.0077	0.0302	0.0535	-0.0395	0.2198	0.1499	0.0284	0.0033	0.2227	0.0983	0.324	9.0388	-13.3801	8.1239
21	5.0322	-0.5916	-0.9865	0.1307	0.206	0.3313	-0.007	-0.1083	-0.0106	0.0245	0.0353	-0.0363	0.0311	0.0573	-0.0283	0.1597	0.0123	-0.0006	0.1684	0.0088	0.1217	23.5106	-8.8609	-8.024
22	0.7533	0.331	0.179	0.5281	0.3014	0.4415	0.0012	0.0368	-0.038	-0.0436	-0.0263	0.005	0.0612	-0.0142	0.0251	0.1474	0.0032	-0.0043	0.1513	-0.0024	0.061	-1.4426	-11.1789	-17.5783
23	5.1875	-2.7543	1.9894	1.4639	-1.0114	3.7879	0.0013	-0.1525	0.0041	0.013	0.1141	-0.0045	0.2374	-0.0341	-0.1154	0.1829	0.0024	-0.0076	0.2001	-0.0235	0.064	-1.265	-17.8181	-25.304
24	0.0536	0.0954	0.1033	0.2506	0.172	0.2075	0.002	0.0007	0.0178	-0.0569	-0.0255	0.0503	0.0192	-0.0267	0.0235	0.1698	0.0008	-0.0035	0.175	-0.0051	0.0824	-10.3277	-6.3653	-24.5526
25	2.5234	2.6493	-0.1737	2.9912	0.2355	0.851	-0.1275	-0.0078	0.1576	-0.0966	-0.0387	0.2632	0.0328	-0.0487	0.1662	0.1788	0.0162	0.0053	0.1711	-0.0054	0.1227	-16.5934	2.2137	-20.2938
26	1.6216	0.654	1.2208	0.423	0.363	1.1085	-0.0108	-0.0608	0.0213	-0.0007	-0.0091	0.0894	0.0069	-0.0805	0.0199	0.1555	0.0015	0.002	0.1652	-0.0054	0.098	-11.679	-4.1712	-15.7263
27	4.0177	-2.0053	-0.655	5.2049	-0.6983	0.3654	0.0302	-0.2479	0.1749	0.1832	0.0372	0.1881	-0.031	0.0476	-0.0674	0.1582	-0.0059	0.0194	0.1647	-0.0357	0.1276	-11.2148	11.8286	-8.6554
28	0.1991	0.3899	-0.1073	1.0434	0.0085	0.2307	0.0179	0.0122	0.0167	-0.037	-0.029	0.0571	-0.0558	-0.0326	0.0111	0.1617	0.0098	-0.0051	0.166	0.0018	0.0877	-1.7422	13.2227	-16.7576
29	1.4945	-2.342	-0.0072	5.1305	-0.5349	0.2212	0.0514	0.1432	0.0134	-0.0587	-0.0081	0.1708	-0.0305	-0.0569	-0.0433	0.1656	0.0054	-0.0121	0.1819	0.0094	0.1012	-11.1439	14.8206	-17.9374
30	0.1103	0.0562	-0.1111	1.1814	0.1549	0.3243	0.0206	0.0244	0.0571	-0.0481	-0.0026	0.001	-0.0557	-0.0108	-0.0181	0.1588	0.0051	0.0057	0.1522	0.0042	0.0787	2.0025	19.6987	-13.496
31	0.5594	-0.5501	0.522	1.3293	-1.1798	1.0621	-0.028	-0.0078	-0.0005	0.0397	-0.0208	-0.0828	-0.0461	-0.0204	0.0489	0.1592	0.0015	0.0023	0.173	-0.0027	0.0858	1.1973	22.7399	-5.3055
32	0.2987	0.2106	-0.1096	0.7435	-0.7562	0.8184	0.0128	-0.0981	0.0235	0.0235	-0.0238	-0.0005	-0.0142	0.0036	0.011	0.1374	-0.0027	-0.0025	0.1383	-0.0044	0.0515	9.2473	2.9881	-6.2163
33	2.3277	-1.1371	-2.9651	2.0319	0.6159	4.3866	0.0812	-0.1847	0.1413	-0.1127	0.0881	-0.0891	-0.0093	0.0995	-0.1693	0.1416	-0.0138	-0.0066	0.1684	0.0041	0.108	24.8866	0.0558	-8.0574
34	1.8842	0.7977	-0.2989	1.431	0.4187	0.3478	0.0047	0.1045	0.0647	-0.1086	0.0211	-0.0964	-0.0176	-0.0001	-0.0258	0.1648	0.0083	0.0246	0.167	0.0209	0.0939	14.4334	-0.013	-17.1868
35	0.5783	0.1704	-0.0339	2.8273	0.883	0.5152	-0.0259	0.0669	0.1279	-0.046	0.0186	-0.0396	0.0104	0.0447	0.0073	0.1484	0.0021	0.0111	0.1651	0.0109	0.0781	21.7499	-0.1128	-17.7254
36	2.6102	0.1485	1.1366	1.3078	0.3627	2.771	-0.0257	0.2454	0.0204	-0.0839	0.0187	-0.1966	0.011	0.1603	0.007	0.1615	-0.0024	0.0114	0.1486	0.013	0.0767	28.9086	-8.6564	-20.6984
37	0.6949	-0.9532	-0.0823	1.3125	0.1012	0.0588	0.005	-0.0021	-0.0219	-0.0115	-0.0009	0.0183	0.0219	0.0173	-0.0041	0.1498	-0.002	-0.0009	0.153	-0.0031	0.0906	15.8118	-11.6371	-13.8479
38	1.6511	-1.5372	-1.8433	1.8936	1.974	3.1154	-0.1184	-0.0695	-0.0313	0.0401	0.0296	-0.0388	0.1499	0.0836	0.0888	0.1471	-0.008	-0.0164	0.1471	0.0235	0.0886	22.9846	-11.7078	-8.2966
39	5.0209	0.9314	2.2394	0.1866	0.3693	1.1787	0.0221	-0.0845	-0.0568	-0.0114	-0.019	-0.0261	0.1046	-0.0762	-0.0031	0.1634	0.0053	-0.0133	0.1619	-0.0002	0.0647	-2.0694	-7.7974	-3.1256
40	12.7145	6.3928	5.1829	9.7073	5.0846	11.4436	-0.092	-0.3579	0.4339	0.5957	-0.8193	0.4014	0.6317	-0.4779	0.9113	0.2374	-0.0023	0.0421	0.1973	-0.0254	0.075	-12.3754	-15.6408	-7.5751

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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