PDB-3n2l: 2.1 Angstrom resolution crystal structure of an Orotate Phosphori...

ID or keywords:

Entry

Database: PDB / ID: 3n2l

Title

2.1 Angstrom resolution crystal structure of an Orotate Phosphoribosyltransferase (pyrE) from Vibrio cholerae O1 biovar eltor str. N16961

Components

Orotate phosphoribosyltransferase

Keywords

TRANSFERASE / Orotate Phosphoribosyltransferase / Pyrimidine Ribonucleotide Biosynthesis / Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / Glycosyltransferase / Magnesium / Pyrimidine biosynthesis

Function / homology

Function and homology information

pyrimidine ribonucleoside biosynthetic process / orotate phosphoribosyltransferase / orotate phosphoribosyltransferase activity / pyrimidine nucleotide biosynthetic process / 'de novo' UMP biosynthetic process / 'de novo' pyrimidine nucleobase biosynthetic process / magnesium ion binding / cytoplasm
Similarity search - Function

Biological species

Vibrio cholerae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Halavaty, A.S. / Minasov, G. / Shuvalova, L. / Dubrovska, I. / Winsor, J. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To be Published
Title: 2.1 Angstrom resolution crystal structure of an Orotate Phosphoribosyltransferase (pyrE) from Vibrio cholerae O1 biovar eltor str. N16961
Authors: Halavaty, A.S. / Minasov, G. / Shuvalova, L. / Dubrovska, I. / Winsor, J. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	May 18, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 2, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Nov 8, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.3	Sep 6, 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 / 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 / _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	3n2l.cif.gz	611.8 KB	Display	PDBx/mmCIF format
PDB format	pdb3n2l.ent.gz	509.5 KB	Display	PDB format
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Validation report

Summary document	3n2l_validation.pdf.gz	519 KB	Display	wwPDB validaton report
Full document	3n2l_full_validation.pdf.gz	556.2 KB	Display
Data in XML	3n2l_validation.xml.gz	62.2 KB	Display
Data in CIF	3n2l_validation.cif.gz	87.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/n2/3n2l ftp://data.pdbj.org/pub/pdb/validation_reports/n2/3n2l	HTTPS FTP

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Related structure data

Related structure data	1lh0S S: Starting model for refinement
Similar structure data	1gw9-d 6ll2-d 3kbn-d 4xis-d 5y4j-d 6kd2-d 5avn-1 4w4q-d 6kcc-d 5avn-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) Search similar-shape structures by Omokage search (details) 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
Other databases	TargetDB: IDP90785

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#151 - Jul 2012 Hypoxanthine-guanine phosphoribosyltransferase similarity (4)

Deposited unit

A: Orotate phosphoribosyltransferase

B: Orotate phosphoribosyltransferase

C: Orotate phosphoribosyltransferase

D: Orotate phosphoribosyltransferase

E: Orotate phosphoribosyltransferase

F: Orotate phosphoribosyltransferase

G: Orotate phosphoribosyltransferase

H: Orotate phosphoribosyltransferase

hetero molecules

211 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Orotate phosphoribosyltransferase

B: Orotate phosphoribosyltransferase

hetero molecules

defined by author&software
52.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Orotate phosphoribosyltransferase

D: Orotate phosphoribosyltransferase

defined by author&software
52.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Orotate phosphoribosyltransferase

F: Orotate phosphoribosyltransferase

defined by author&software
52.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Orotate phosphoribosyltransferase

H: Orotate phosphoribosyltransferase

hetero molecules

defined by author&software
52.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

A: Orotate phosphoribosyltransferase

B: Orotate phosphoribosyltransferase

C: Orotate phosphoribosyltransferase

D: Orotate phosphoribosyltransferase

hetero molecules

defined by software
105 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

E: Orotate phosphoribosyltransferase

F: Orotate phosphoribosyltransferase

G: Orotate phosphoribosyltransferase

H: Orotate phosphoribosyltransferase

hetero molecules

defined by software
105 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	96.587, 76.712, 133.944
Angle α, β, γ (deg.)	90.00, 92.63, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Orotate phosphoribosyltransferase / OPRT / OPRTase Mass: 26304.713 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae (bacteria) / Strain: El Tor Inaba N16961 / Gene: pyrE, VC_0211 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)CodonPLus References: UniProt: Q9KVD5, orotate phosphoribosyltransferase
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 639 / 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: 2.36 Å³/Da / Density % sol: 47.78 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 4.5 Details: 7.5 mg/mL protein in 10 mM Tris/HCl pH 8.3 0.5 M NaCl, 5 mM BME. The crystallization condition is The Classics II Suite (#8) Cryo 5M NaCl + 50% sucrose. Crystals grew from 1:1 v/v drop. , ...Details: 7.5 mg/mL protein in 10 mM Tris/HCl pH 8.3 0.5 M NaCl, 5 mM BME. The crystallization condition is The Classics II Suite (#8) Cryo 5M NaCl + 50% sucrose. Crystals grew from 1:1 v/v drop. , VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal

Density Matthews: 2.36 Å³/Da / Density % sol: 47.78 %

Crystal grow

Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 4.5
Details: 7.5 mg/mL protein in 10 mM Tris/HCl pH 8.3 0.5 M NaCl, 5 mM BME. The crystallization condition is The Classics II Suite (#8) Cryo 5M NaCl + 50% sucrose. Crystals grew from 1:1 v/v drop. , ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97857 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 14, 2010 / Details: Be Lenses/Diamond Laue Mono
Radiation	Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97857 Å / Relative weight: 1
Reflection	Resolution: 2.1→30 Å / Num. all: 114128 / Num. obs: 114128 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 3.9 % / R_merge(I) obs: 0.079 / Net I/σ(I): 11.25
Reflection shell	Resolution: 2.1→2.14 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.495 / Mean I/σ(I) obs: 2.72 / Num. unique all: 5630 / % possible all: 99.6

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Processing

Software

Name	Version	Classification
Blu-Ice	Max	data collection
PHASER		phasing
REFMAC	5.5.0102	refinement
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1LH0

1lh0

Resolution: 2.1→30 Å / Cor.coef. F_o:F_c: 0.964 / Cor.coef. F_o:F_c free: 0.944 / SU B: 8.609 / SU ML: 0.102 / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / ESU R Free: 0.195 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.26861	5711	5 %	RANDOM
R_work	0.222	-	-	-
obs	0.22436	108289	99.51 %	-
all	-	108289	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 44.833 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.94 Å²	-0 Å²	0.7 Å²
2-	-	-2.37 Å²	0 Å²
3-	-	-	3.38 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11639	0	3	639	12281

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	11976
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	8111
X-RAY DIFFRACTION	r_angle_refined_deg	1.567	1.964	16158
X-RAY DIFFRACTION	r_angle_other_deg	0.867	3	19693
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.748	5	1487
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	26.681	23.902	569
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.357	15	2077
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.486	15	86
X-RAY DIFFRACTION	r_chiral_restr	0.101	0.2	1841
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	13382
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2556
X-RAY DIFFRACTION	r_mcbond_it	0.837	1.5	7426
X-RAY DIFFRACTION	r_mcbond_other	0.209	1.5	3075
X-RAY DIFFRACTION	r_mcangle_it	1.504	2	11884
X-RAY DIFFRACTION	r_scbond_it	2.265	3	4550
X-RAY DIFFRACTION	r_scangle_it	3.576	4.5	4274

LS refinement shell

Resolution: 2.1→2.154 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.322	384	-
R_work	0.292	7873	-
obs	-	7873	98.15 %

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	5.1394	0.1219	0.169	3.8147	0.4949	3.4574	-0.0311	-0.7325	0.1539	0.745	0.1013	-0.1833	-0.0726	0.0483	-0.0702	0.3528	0.049	-0.0427	0.391	-0.0296	0.0479	40.4369	-10.0943	50.1849
2	1.9732	-0.095	-0.24	1.3394	-0.6136	1.9817	-0.0048	-0.3221	0.1692	0.3579	0.0413	0.143	-0.1336	-0.0841	-0.0366	0.2172	0.0322	0.0011	0.2282	-0.0361	0.1126	35.7483	-8.1453	38.6425
3	3.0791	-0.2981	-0.1711	3.5266	-0.4085	3.1849	0.0354	0.029	0.4483	0.0159	0.0574	0.0846	-0.2378	-0.5012	-0.0928	0.1289	0.0578	0.0028	0.2751	0.0101	0.2361	27.0291	-3.9161	29.2197
4	4.8426	-1.5598	0.8076	1.3915	-0.3204	0.7809	-0.001	-0.5228	0.1255	0.3551	0.068	0.3965	-0.006	-0.1762	-0.067	0.3774	0.0402	0.0677	0.4488	-0.0329	0.2803	23.0408	-6.5522	44.5638
5	26.1273	-5.9064	5.9624	7.4694	-1.912	8.1868	-0.0341	-1.5454	0.6505	0.7953	0.0715	-0.1376	0.1009	-0.2604	-0.0375	0.5668	0.1296	-0.0981	0.6125	-0.0355	0.0969	56.9866	-23.95	63.4303
6	5.6016	-0.8561	1.1923	3.9965	-0.8683	5.662	0.0271	0.3577	0.1664	-0.5335	0.0173	-0.1556	-0.2248	-0.112	-0.0444	0.2906	-0.023	0.0644	0.242	0.0416	0.0961	42.9562	-2.1882	8.3991
7	2.244	0.5842	0.0723	2.6344	-0.0969	2.6524	-0.0219	-0.007	0.2985	0.0661	0.0229	-0.2791	-0.2494	-0.008	-0.001	0.1259	0.0153	-0.0106	0.0901	-0.0031	0.1808	45.6167	-0.4689	26.6959
8	2.6865	-3.6054	-0.2439	8.5411	1.756	7.1753	0.0767	0.1977	0.1374	-0.1949	-0.0921	-0.0326	-0.9484	-0.0252	0.0154	0.3327	-0.0249	0.0151	0.0975	0.0141	0.3241	47.8709	13.5558	26.3372
9	1.3125	1.645	1.3246	5.8359	5.4194	5.0991	-0.155	0.4354	0.7506	-1.3023	0.2578	0.0527	-1.3475	0.1714	-0.1028	0.7766	-0.0733	0.065	0.4477	0.1997	0.7436	50.7032	11.9519	13.948
10	1.9649	-0.6212	0.1741	0.8957	1.9189	6.1647	-0.0481	0.3177	0.2149	-0.2541	0.1774	-0.2113	-0.3489	0.7412	-0.1293	0.5341	-0.0727	0.1357	0.3912	0.0391	0.3716	50.4865	-1.7088	7.7114
11	4.1708	-0.3305	0.1583	2.7774	-2.179	5.62	-0.0939	-0.9103	0.034	0.7519	0.2659	-0.0784	0.2862	0.2568	-0.172	0.4436	0.1226	-0.1278	0.4812	0.0158	0.0885	53.7421	-26.3629	52.8629
12	2.634	0.0355	-0.5324	1.4648	0.3916	2.5455	-0.0093	-0.1498	-0.1084	0.2064	0.0136	-0.5288	-0.0157	0.2276	-0.0043	0.1214	0.0346	-0.0531	0.1798	0.0232	0.2743	58.2838	-27.199	34.35
13	4.6737	-0.9658	0.843	3.6698	0.4163	2.4638	-0.042	0.1063	-0.3827	0.0848	0.1365	-0.4859	0.3082	0.593	-0.0945	0.1865	0.1041	-0.0324	0.3209	0.0044	0.5114	71.4086	-33.7348	32.6347
14	3.7402	-1.7146	-1.0415	1.4816	-0.1337	0.8593	-0.2193	-0.8327	0.4534	0.2517	0.1749	-0.5074	-0.0722	0.3432	0.0444	0.3703	0.0756	-0.1552	0.6263	-0.0497	0.4495	67.0519	-26.1218	50.0706
15	26.8886	-9.5302	3.5716	13.6786	-0.3681	4.5233	-0.3039	-1.1113	-0.3766	0.6125	0.2126	0.0007	0.0127	-0.06	0.0913	0.639	0.0849	0.0231	0.6613	-0.0607	0.0262	34.4119	-10.1271	62.7782
16	0.7305	-0.302	0.4473	3.8203	2.0331	5.0293	0.1397	0.37	0.0102	-0.3304	0.0764	-0.272	0.0911	0.2324	-0.216	0.2928	0.0382	0.0714	0.286	-0.0203	0.2008	52.9442	-33.3689	12.6676
17	2.9605	-0.3953	0.4991	4.4793	-0.2404	2.619	-0.0611	-0.0512	-0.4073	0.1284	0.007	-0.262	0.1643	-0.0926	0.0541	0.135	-0.002	0.0309	0.094	0.0276	0.1888	46.4566	-35.909	30.0682
18	3.0327	0.3275	-0.6587	5.3616	-1.0707	4.6693	0.0771	0.1179	-0.5698	0.0655	-0.0023	-0.1532	0.614	-0.1904	-0.0748	0.2692	-0.0297	-0.0129	0.0796	0.0012	0.3473	45.0396	-46.9232	27.6786
19	1.2704	4.0564	-3.3741	14.3928	-12.1009	10.1856	0.0429	0.4231	-0.035	-0.533	0.6042	0.7574	0.4638	-0.3709	-0.6471	0.9628	0.0325	-0.1374	0.8124	-0.3122	0.9108	41.4916	-50.8295	16.9911
20	3.4794	1.0233	-2.1567	4.3372	-2.6576	5.9522	-0.0136	0.5554	-0.4319	-0.5202	0.2234	-0.0155	0.192	-0.6778	-0.2099	0.3531	0.0258	0.0434	0.3199	-0.0709	0.1479	43.4851	-36.7495	9.1641
21	3.5846	0.2353	-0.3006	2.5299	-0.3693	5.1501	0.0299	0.7616	0.3042	-0.5782	0.0575	0.0987	-0.4083	0.0602	-0.0873	0.313	-0.0542	-0.0325	0.3537	0.0815	0.1252	6.5602	-46.0249	14.9712
22	2.6453	0.302	0.2589	2.4998	0.4449	1.979	-0.0007	0.0277	0.2197	-0.1093	0.0508	-0.1531	-0.0692	0.2684	-0.0501	0.1074	-0.0308	0.0098	0.149	0.0082	0.1435	12.1186	-46.3668	35.2027
23	8.5715	2.7314	3.4449	6.9274	1.2766	2.779	-0.1184	-0.1292	1.1086	-0.0946	0.0207	-0.3473	-0.5335	0.228	0.0976	0.2499	-0.0706	0.0997	0.4086	-0.0303	0.3926	24.3483	-39.248	32.1599
24	5.023	2.1806	1.8114	1.5625	0.0204	1.7833	-0.2806	0.7344	-0.1098	-0.3166	0.2589	-0.1835	-0.0563	0.2691	0.0217	0.3916	-0.0509	0.0704	0.4642	-0.0002	0.3141	20.174	-46.7803	17.8142
25	24.0652	4.9783	2.8124	5.8413	2.8462	6.224	-0.2202	1.0205	0.2561	-0.9099	0.1957	0.2721	-0.1563	0.0823	0.0245	0.5477	-0.0787	-0.149	0.6069	0.0514	0.1093	-11.8014	-62.3247	3.6038
26	3.8247	-0.8143	1.1771	4.3181	1.3625	4.9019	-0.0542	-0.2558	0.2694	0.3272	0.1126	-0.0066	-0.2503	0.1757	-0.0584	0.3017	0.0101	0.0835	0.2124	-0.0405	0.1259	2.7924	-39.9371	58.3803
27	1.4571	-0.5892	-0.0659	2.9768	-0.0271	2.19	-0.003	-0.0141	0.328	-0.1202	-0.0009	0.252	-0.1919	-0.0198	0.0038	0.1292	-0.011	-0.0147	0.0946	-0	0.2029	-0.4139	-38.7307	40.1931
28	2.4056	0.3351	1.2286	6.8841	-1.6405	6.0069	-0.0365	-0.2235	0.4584	0.2417	-0.0737	0.2227	-0.938	0.0312	0.1103	0.3539	0.0136	0.0075	0.0928	-0.0102	0.3463	-2.5465	-25.1512	40.8864
29	11.0363	-6.5703	5.9991	5.0702	-5.2087	5.577	-0.611	-0.8699	0.7411	1.4423	0.607	-0.1485	-1.8577	-0.6354	0.004	1.1605	0.1541	0.0422	0.4414	-0.1732	0.7937	-5.6695	-27.5426	54.9187
30	2.8332	-0.0988	1.2036	1.9155	-1.0792	4.9037	-0.0954	-0.3493	0.3588	0.5585	0.171	0.4705	-0.2744	-0.369	-0.0756	0.3337	0.0411	0.1373	0.2575	-0.0453	0.2389	-5.4344	-37.6651	57.5585
31	2.1785	0.2401	-0.8588	2.6163	0.7066	5.9525	-0.1247	0.7531	-0.0785	-0.6397	0.1714	0.257	0.2694	-0.2587	-0.0467	0.3153	-0.1037	-0.1401	0.4363	-0.0325	0.1788	-8.4173	-64.6373	14.0958
32	3.2855	-0.1064	0.1088	2.5705	-0.3742	2.2786	-0.0029	0.114	-0.1297	-0.1005	0.044	0.6117	0.0768	-0.2819	-0.0411	0.1005	-0.0389	-0.036	0.1368	-0.0189	0.2768	-14.334	-66.5828	33.6421
33	5.0001	1.0119	-1.5361	1.7841	-0.9486	2.2714	-0.1396	0.4153	-0.3227	-0.2862	0.1605	0.1895	0.2541	-0.4642	-0.0209	0.1467	-0.0865	-0.118	0.3627	-0.0392	0.4051	-25.4902	-70.0011	26.2962
34	2.6086	0.8176	-1.3849	1.4679	0.105	0.9841	-0.1651	0.6993	0.4373	-0.3998	0.1503	0.7638	-0.0912	-0.3527	0.0148	0.3241	-0.1008	-0.1846	0.616	0.0976	0.4466	-19.8726	-61.9809	16.3541
35	28.3319	10.4743	3.058	6.2495	1.647	9.8685	-0.5216	1.4138	0.6543	-0.9449	0.547	0.3135	0.2789	0.105	-0.0254	0.5491	-0.0571	-0.0469	0.5392	0.0607	0.0202	12.1279	-47.9916	3.869
36	2.9681	0.0085	-0.038	2.9592	-1.1082	5.983	0.1547	-0.3137	0.0976	0.306	0.0141	0.3544	0.1079	-0.1925	-0.1688	0.2819	-0.0353	0.089	0.2192	0.0092	0.1083	-7.0259	-72.7145	56.1579
37	2.677	-0.3023	-0.2982	3.1169	0.3666	2.694	0.008	0.0257	-0.3302	-0.0405	-0.0272	0.1754	0.204	-0.0061	0.0191	0.1364	-0.0065	0.0195	0.0687	0.0018	0.208	-2.6696	-72.9382	37.9457
38	2.6569	0.325	-0.2676	6.2416	0.2932	4.1264	0.1131	-0.0219	-0.4211	-0.0467	0.0139	0.0547	0.6218	0.1697	-0.127	0.2453	0.0441	-0.0088	0.0946	0.0016	0.3291	0.1536	-85.3042	39.3373
39	1.6438	-1.814	1.5755	12.3208	7.0885	9.1521	0.0293	-0.3346	-0.2845	0.6932	0.4595	-0.1031	0.4958	-0.0809	-0.4888	0.7629	-0.0068	-0.0338	0.6527	0.1154	0.6081	3.6139	-89.2781	50.1651
40	1.9822	-0.8539	-2.0947	3.0344	3.4395	7.8029	-0.0644	-0.624	-0.4019	0.7324	0.3732	-0.256	0.4015	0.8732	-0.3087	0.429	0.0105	0.0263	0.3814	0.0299	0.2553	1.837	-75.2112	57.6892

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 27
2	X-RAY DIFFRACTION	2	A	28 - 90
3	X-RAY DIFFRACTION	3	A	91 - 134
4	X-RAY DIFFRACTION	4	A	135 - 193
5	X-RAY DIFFRACTION	5	A	194 - 214
6	X-RAY DIFFRACTION	6	B	1 - 36
7	X-RAY DIFFRACTION	7	B	37 - 129
8	X-RAY DIFFRACTION	8	B	130 - 152
9	X-RAY DIFFRACTION	9	B	153 - 175
10	X-RAY DIFFRACTION	10	B	176 - 194
11	X-RAY DIFFRACTION	11	C	2 - 36
12	X-RAY DIFFRACTION	12	C	37 - 100
13	X-RAY DIFFRACTION	13	C	101 - 149
14	X-RAY DIFFRACTION	14	C	150 - 194
15	X-RAY DIFFRACTION	15	C	195 - 214
16	X-RAY DIFFRACTION	16	D	2 - 50
17	X-RAY DIFFRACTION	17	D	51 - 116
18	X-RAY DIFFRACTION	18	D	117 - 156
19	X-RAY DIFFRACTION	19	D	157 - 175
20	X-RAY DIFFRACTION	20	D	176 - 194
21	X-RAY DIFFRACTION	21	E	2 - 36
22	X-RAY DIFFRACTION	22	E	37 - 123
23	X-RAY DIFFRACTION	23	E	124 - 148
24	X-RAY DIFFRACTION	24	E	149 - 193
25	X-RAY DIFFRACTION	25	E	194 - 214
26	X-RAY DIFFRACTION	26	F	2 - 36
27	X-RAY DIFFRACTION	27	F	37 - 129
28	X-RAY DIFFRACTION	28	F	130 - 153
29	X-RAY DIFFRACTION	29	F	154 - 173
30	X-RAY DIFFRACTION	30	F	174 - 194
31	X-RAY DIFFRACTION	31	G	2 - 36
32	X-RAY DIFFRACTION	32	G	37 - 118
33	X-RAY DIFFRACTION	33	G	119 - 169
34	X-RAY DIFFRACTION	34	G	170 - 196
35	X-RAY DIFFRACTION	35	G	197 - 214
36	X-RAY DIFFRACTION	36	H	2 - 41
37	X-RAY DIFFRACTION	37	H	42 - 116
38	X-RAY DIFFRACTION	38	H	117 - 156
39	X-RAY DIFFRACTION	39	H	157 - 175
40	X-RAY DIFFRACTION	40	H	176 - 194

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