PDB-3ieb: Crystal structure of 3-keto-L-gulonate-6-phosphate decarboxylase ...

ID or keywords:

Entry

Database: PDB / ID: 3ieb

Title

Crystal structure of 3-keto-L-gulonate-6-phosphate decarboxylase from Vibrio cholerae O1 biovar El Tor str. N16961

Components

Hexulose-6-phosphate synthase SgbH

Keywords

BIOSYNTHETIC PROTEIN / 3-keto-L-gulonate-6-phosphate decarboxylase / ulAD / CSGID / NIAID / Structural Genomics / National Institute of Allergy and Infectious Diseases (NIAID) / Center for Structural Genomics of Infectious Diseases

Function / homology

Function and homology information

3-dehydro-L-gulonate-6-phosphate decarboxylase activity / L-ascorbic acid catabolic process / orotidine-5'-phosphate decarboxylase activity / 'de novo' pyrimidine nucleobase biosynthetic process / metal ion binding
Similarity search - Function

Biological species

Vibrio cholerae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.1 Å

Authors

Nocek, B. / Maltseva, N. / Osipiuk, J. / Stam, J. / Anderson, W. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To be Published
Title: Crystal structure of 3-keto-L-gulonate-6-phosphate decarboxylase from Vibrio cholerae O1 biovar El Tor str. N16961
Authors: Nocek, B. / Maltseva, N. / Osipiuk, J. / Stam, J. / Anderson, W. / Joachimiak, A.

History

Deposition	Jul 22, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 18, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Refinement description / Version format compliance
Revision 1.2	Oct 16, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / 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 / _struct_conn.pdbx_leaving_atom_flag / _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	3ieb.cif.gz	237.1 KB	Display	PDBx/mmCIF format
PDB format	pdb3ieb.ent.gz	194.8 KB	Display	PDB format
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Validation report

Summary document	3ieb_validation.pdf.gz	486.2 KB	Display	wwPDB validaton report
Full document	3ieb_full_validation.pdf.gz	497.8 KB	Display
Data in XML	3ieb_validation.xml.gz	55.2 KB	Display
Data in CIF	3ieb_validation.cif.gz	74.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ie/3ieb ftp://data.pdbj.org/pub/pdb/validation_reports/ie/3ieb	HTTPS FTP

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Related structure data

Similar structure data	3cou-2 4luj-d 3exs-2 3ext-1 4o11-d 4m51-d 3p5y-d 6net-3 3nqd-d 5wji-d 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: IDP01486

Similar structure data

Other databases

TargetDB: IDP01486

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#228 - Dec 2018 Directed Evolution of Enzymes similarity (1)

Deposited unit

A: Hexulose-6-phosphate synthase SgbH

B: Hexulose-6-phosphate synthase SgbH

C: Hexulose-6-phosphate synthase SgbH

D: Hexulose-6-phosphate synthase SgbH

E: Hexulose-6-phosphate synthase SgbH

hetero molecules

122 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Hexulose-6-phosphate synthase SgbH

B: Hexulose-6-phosphate synthase SgbH

hetero molecules

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

2

C: Hexulose-6-phosphate synthase SgbH

E: Hexulose-6-phosphate synthase SgbH

hetero molecules

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

3

D: Hexulose-6-phosphate synthase SgbH

hetero molecules

D: Hexulose-6-phosphate synthase SgbH

hetero molecules

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

Unit cell

Length a, b, c (Å)	157.398, 157.398, 303.392
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	178
Space group name H-M	P6₁22

Components on special symmetry positions

ID	Model	Components
1	1	D-239- HOH

#1: Protein	Hexulose-6-phosphate synthase SgbH Mass: 23824.979 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae (bacteria) / Strain: N16961 / Gene: VC_A0242 / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21 magic / References: UniProt: Q9KMS8
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 727 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 4.55 Å³/Da / Density % sol: 72.99 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6 Details: 0.1 M MES 1.26 M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 20, 2009 / Details: mirrors
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9794 Å / Relative weight: 1
Reflection	Resolution: 2.1→40 Å / Num. all: 129200 / Num. obs: 128301 / % possible obs: 99.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 5.4 % / R_merge(I) obs: 0.105 / Net I/σ(I): 18
Reflection shell	Resolution: 2.1→2.14 Å / Redundancy: 5.2 % / R_merge(I) obs: 0.68 / Mean I/σ(I) obs: 2.1 / Num. unique all: 6352 / % possible all: 100

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
SHELX		model building
REFMAC	5.5.0054	refinement
HKL-3000		data reduction
SCALEPACK		data scaling
SHELX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.1→40 Å / Cor.coef. F_o:F_c: 0.957 / Cor.coef. F_o:F_c free: 0.943 / SU B: 6.445 / SU ML: 0.079 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R: 0.123 / ESU R Free: 0.121 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20829	6453	5 %	RANDOM
R_work	0.17805	-	-	-
all	0.183	129200	-	-
obs	0.17958	121705	99.31 %	-

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: 15.052 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.58 Å²	0.29 Å²	0 Å²
2-	-	0.58 Å²	0 Å²
3-	-	-	-0.87 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8080	0	145	727	8952

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.022	8352
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	5338
X-RAY DIFFRACTION	r_angle_refined_deg	1.609	1.951	11340
X-RAY DIFFRACTION	r_angle_other_deg	0.931	3	13092
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.741	5	1069
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.449	24.928	345
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.822	15	1381
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.658	15	40
X-RAY DIFFRACTION	r_chiral_restr	0.102	0.2	1318
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	9259
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1588
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	0.788	1.5	5280
X-RAY DIFFRACTION	r_mcbond_other	0.254	1.5	2201
X-RAY DIFFRACTION	r_mcangle_it	1.407	2	8440
X-RAY DIFFRACTION	r_scbond_it	2.925	3	3072
X-RAY DIFFRACTION	r_scangle_it	4.231	4.5	2898
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

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

	R_factor	Num. reflection	% reflection
R_free	0.283	532	-
R_work	0.238	8814	-
obs	-	-	99.86 %

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	1.8441	0.1423	0.7089	3.5219	2.8671	3.0037	0.0625	-0.3248	-0.0475	0.2087	0.1628	0.3352	0.31	-0.1481	-0.2253	0.1065	0.0038	-0.0888	0.2981	0.0973	0.6174	56.1473	61.8826	17.2395
2	2.412	-2.0664	0.4552	4.5037	-0.6881	0.1268	-0.0628	-0.3955	-0.0185	0.497	0.1058	0.7247	-0.0722	-0.083	-0.043	0.1181	0.0687	0.1287	0.3051	-0.096	0.4279	56.3308	74.6822	22.0303
3	2.6672	1.5417	-1.3863	6.2113	-1.8855	2.1209	0.0557	-0.4077	0.3512	0.7136	-0.1103	0.9635	-0.2708	0.1452	0.0545	0.1147	0.0287	0.0697	0.2158	-0.12	0.3217	66.1085	75.5045	20.282
4	1.2488	0.2958	-0.2443	3.4417	-0.7158	1.6301	0.1424	-0.2098	0.1774	0.2345	-0.0814	0.5164	-0.0888	0.0952	-0.061	0.0805	0.0289	-0.0035	0.1735	-0.0607	0.1534	71.7096	67.7839	15.721
5	0.8017	0.0073	0.3506	2.1514	-0.2026	4.1455	0.2423	-0.2461	-0.1248	-0.003	-0.1668	0.1343	0.082	0.2355	-0.0756	0.1231	0.0027	-0.0539	0.2396	0.0052	0.1031	77.602	60.5856	14.3799
6	1.9395	-0.452	1.2177	2.4395	-1.9123	2.7588	0.1445	-0.018	-0.0677	-0.4632	0.1061	0.5609	0.3336	-0.1671	-0.2506	0.1709	0.04	-0.1828	0.0868	-0.0249	0.2262	67.2283	62.1215	0.9501
7	2.8986	-0.4459	1.4534	3.8898	-1.6092	4.8596	0.1359	-0.197	-0.2484	-0.5708	0.0466	0.5505	0.2922	0.1015	-0.1825	0.1504	0.0353	-0.1563	0.057	-0.024	0.174	68.3612	57.2392	4.6358
8	9.1369	2.071	-2.7206	8.9457	-0.5013	3.9688	0.0633	-0.3369	-0.5705	0.294	-0.0288	-0.3787	0.0662	0.0833	-0.0345	0.1818	0.0374	-0.1985	0.1521	0.0108	0.2562	53.4091	68.6105	-5.0159
9	0.8787	-1.7423	1.0562	9.1869	-1.1616	1.4252	0.2796	0.2254	-0.3835	-0.1906	0.1971	0.602	0.3781	0.3563	-0.4767	0.3036	0.0644	-0.2434	0.3095	-0.0195	0.5146	54.9993	57.2346	-2.4181
10	5.2727	-1.7818	-0.5811	8.5233	0.2041	2.5071	0.0892	-0.1187	-0.425	-0.3624	0.0804	0.6053	0.5356	-0.1319	-0.1696	0.2223	0.0022	-0.2147	0.0844	0.0188	0.3684	60.709	54.8103	5.3617
11	9.6474	6.2195	-1.6553	8.6396	-5.3788	4.3306	0.1155	-0.0916	0.0641	0.3223	0.4837	0.545	-0.2323	-0.5946	-0.5992	0.1485	0.0836	-0.2375	0.4265	0.2217	0.7969	45.9459	60.0359	7.4314
12	2.8721	2.729	0.0319	3.4336	-0.6334	9.7328	0.1914	-0.1067	-0.0404	-0.057	0.0947	0.5752	0.29	-0.2727	-0.2861	0.0948	-0.0325	-0.1799	0.1753	0.0886	0.4806	54.8179	56.7454	9.6386
13	1.8936	3.7723	3.3357	7.6953	6.7189	5.9066	-0.5197	0.0082	-0.0896	-0.9778	0.4295	0.1984	-0.9743	0.1437	0.0902	0.6295	0.4214	0.3587	0.7759	0.4502	1.208	46.2473	71.0094	18.2672
14	0.9935	-1.0951	-2.0409	8.9884	1.0308	4.4093	-0.1425	0.1169	0.1047	0.2979	0.462	0.7445	0.3335	-0.3966	-0.3194	0.202	-0.1022	-0.0813	0.3204	0.0678	0.6123	46.8629	55.1755	15.4575
15	2.235	0.3632	-1.1345	2.5994	0.0995	3.0333	0.039	-0.0667	0.3165	-0.0873	-0.2234	0.0808	-0.2348	0.2995	0.1844	0.0947	0	-0.1021	0.1911	-0.0063	0.1776	84.1498	86.5213	8.537
16	6.4981	-0.3236	0.6982	7.5484	-3.9293	5.2469	-0.0012	-0.3343	0.6174	0.358	-0.1535	0.3199	-0.3297	0.1948	0.1548	0.1106	0.0142	-0.082	0.1402	-0.1236	0.2277	74.6956	90.3336	13.4923
17	1.9259	1.2297	0.5154	1.8392	-0.2592	1.9189	0.026	-0.1326	0.2974	-0.0975	-0.165	0.3578	-0.1955	0.1047	0.1389	0.1147	0.0332	-0.1357	0.102	-0.0619	0.2851	73.2046	85.6765	5.0373
18	9.5707	-1.3859	-2.9587	5.7022	3.3944	3.6085	-0.1577	-0.1295	0.3839	0.1749	-0.0012	0.4774	0.0183	0.0729	0.1589	0.1539	0.0725	-0.1395	0.0872	-0.0543	0.2731	68.8232	88.8485	4.0642
19	4.7448	0.7196	2.9132	0.6368	-0.3693	3.0663	-0.0213	-0.0103	0.2759	-0.2079	0.0082	0.2001	0.2331	0.0063	0.0131	0.2384	0.0257	-0.258	0.1307	-0.0163	0.3045	66.6712	76.4849	-3.3366
20	5.8541	-0.7717	1.1709	8.4309	2.4425	1.2504	-0.1446	0.3453	0.5108	-0.3793	-0.0825	0.4376	-0.2275	0.0254	0.227	0.2368	0.0761	-0.2434	0.1373	0.0146	0.3839	65.6262	88.4946	-3.579
21	1.798	1.1419	-1.0711	3.0781	-0.9293	1.6488	-0.0489	0.0723	0.1116	-0.5815	-0.0933	0.2059	0.2631	0.1681	0.1422	0.2868	0.0844	-0.0983	0.1433	0.0161	0.1496	75.1951	71.8535	-7.1874
22	6.9965	-0.6364	1.9605	3.7002	-0.715	2.5733	0.0253	0.2219	0.2839	-0.7628	-0.063	0.3439	0.1052	0.1549	0.0376	0.2911	0.033	-0.1794	0.1506	0.0248	0.1404	72.9318	78.3457	-10.8138
23	4.2398	-3.5998	1.4549	6.4063	-0.0988	1.2188	-0.1408	0.0966	0.4161	-0.1765	0.061	-0.4776	-0.0021	-0.081	0.0797	0.2235	0.0332	0.0009	0.2004	0.0276	0.1387	89.0295	66.5717	-1.5651
24	4.9201	-0.0731	1.3337	4.7851	-0.4346	0.4109	0.2449	0.3846	-0.3134	-0.8149	-0.2322	-0.1143	0.109	0.1557	-0.0127	0.4677	0.1119	-0.0458	0.3953	0.0646	0.193	86.4415	72.0821	-13.123
25	3.043	-0.2386	-0.8528	1.4956	-0.7256	4.1136	-0.0745	0.1035	0.3155	-0.4551	-0.2463	-0.1602	-0.1585	0.0669	0.3209	0.2582	0.0646	-0.0566	0.1564	0.0772	0.1323	85.4628	79.7247	-7.7307
26	9.7539	3.3141	-0.4663	4.0905	2.3878	2.2715	-0.0325	-0.3575	-0.5632	-0.3035	0.0945	-0.4418	-0.1429	0.2015	-0.062	0.3466	0.0325	0.1505	0.3095	0.1089	0.3691	95.414	78.9545	-9.989
27	1.586	0.6574	-0.3779	2.0718	0.4195	1.5335	-0.0598	0.1536	0.2228	-0.3581	-0.1476	0.0265	-0.1283	0.31	0.2073	0.1792	0.0382	-0.0452	0.2267	0.0834	0.1328	88.6302	83.6595	-0.4461
28	0.1993	-0.2371	1.0963	4.5442	1.6482	9.4376	-0.0724	0.069	0.1129	-0.6429	-0.0919	-0.5121	-0.5284	0.4491	0.1643	0.2814	-0.0568	0.0081	0.3601	0.12	0.2391	96.8867	87.9857	-4.297
29	2.4202	1.5753	0.8637	4.128	0.3019	4.1442	0.024	0.0025	0.0938	-0.0093	0.054	0.43	-0.0102	-0.4335	-0.078	0.0835	0.0351	0.0501	0.1448	0.0335	0.0844	77.6925	65.2232	39.1347
30	5.0491	2.0562	2.135	1.9645	0.6833	2.8751	-0.0648	0.2041	-0.0562	-0.0334	0.1214	0.0502	-0.1418	-0.0204	-0.0566	0.0781	0.018	0.0428	0.145	0.0027	0.0399	89.0197	73.2381	34.848
31	3.2284	0.8743	1.6543	2.1889	0.4282	1.7411	-0.0152	0.0514	-0.0283	0.0865	0.0954	-0.0194	-0.2336	-0.0013	-0.0802	0.1377	0.0135	0.0733	0.1502	0.0081	0.0479	88.9758	74.5415	45.0945
32	2.08	-0.3808	0.1505	1.5249	1.9999	9.63	0.0774	0.0787	0.4514	-0.0747	-0.1057	0.135	-0.5128	-0.1483	0.0283	0.1675	0.053	0.0614	0.1575	0.0281	0.1541	83.7914	82.1809	39.8839
33	1.49	-0.0661	0.4714	1.0037	-0.9576	2.9162	0.0758	-0.0095	0.0471	0.0683	0.0187	0.1372	-0.0932	-0.0365	-0.0945	0.1224	0.0436	0.0812	0.115	0.0116	0.0669	82.7142	75.0138	50.7794
34	3.8288	0.2772	-0.22	9.4854	0.5312	3.9645	0.0563	-0.1144	0.1459	0.0044	-0.1449	-0.22	-0.289	-0.0964	0.0886	0.1292	0.0656	0.0925	0.166	0.0453	0.1046	80.0173	77.7045	50.3576
35	1.6959	-0.1652	0.0417	2.622	-0.8062	2.4285	0.0206	-0.1354	0.0778	0.1557	0.1178	0.2771	-0.2742	-0.3366	-0.1384	0.1462	0.0513	0.1024	0.1732	0.0231	0.0909	77.6057	72.3104	59.5895
36	1.2201	-0.781	1.0473	1.6501	-1.3108	1.3291	-0.0211	-0.0457	-0.1272	0.0465	0.0208	0.0118	0.0329	-0.0467	0.0003	0.1025	0.0171	0.061	0.165	0.0157	0.0884	82.2684	60.309	56.469
37	4.9273	-3.1351	-1.5235	9.2836	-0.978	4.4551	0.019	-0.3106	-0.3487	0.065	0.2331	0.4573	0.2146	-0.5017	-0.2521	0.1533	-0.014	0.0856	0.2362	0.0646	0.1475	73.579	61.06	61.7013
38	4.928	-3.0116	1.2423	3.8231	0.0179	0.8077	0.1511	0.0091	-0.2473	-0.0728	-0.0417	0.058	0.1826	-0.0873	-0.1093	0.1669	0.0021	0.0457	0.1625	0.0269	0.0876	83.6702	56.4172	49.7577
39	6.2971	-2.3871	-1.3005	0.9785	0.6615	0.6817	0.0004	0.1601	-0.0508	0.1486	0.0128	0.0309	0.3208	0.1165	-0.0132	0.3596	0.0263	0.041	0.2186	0.0239	0.2124	85.9598	47.4784	46.9577
40	3.6618	0.4977	-3.2496	2.5809	-0.1029	5.3308	-0.029	-0.078	-0.0504	0.1125	0.014	0.3316	0.3232	-0.1225	0.015	0.0507	-0.0137	0.0237	0.0977	0.0309	0.0725	75.6718	54.7355	49.159
41	3.0263	1.7042	-1.3036	2.9466	-0.6602	2.7844	-0.0444	0.0477	-0.1272	-0.0086	0.0345	0.0492	0.204	-0.1157	0.0099	0.0451	0.0134	0.0038	0.1405	-0.0008	0.0725	79.4021	57.3673	38.0178
42	4.7897	1.1573	-2.5839	3.7527	-2.7686	7.1022	0.0795	0.2193	-0.2294	-0.0515	0.0777	0.3605	0.214	-0.5998	-0.1572	0.0682	-0.0403	-0.0319	0.2075	0.0038	0.105	74.1072	57.4796	32.2096
43	2.6832	0.9153	-1.6893	4.2969	0.0507	2.5701	-0.0737	0.1275	0.2798	-0.0936	0.0744	-0.0293	-0.1857	-0.1761	-0.0007	0.0821	-0.0426	-0.0164	0.1217	-0.0445	0.0773	103.6368	84.036	21.1257
44	3.8179	-1.8284	1.1181	5.9385	-2.6069	2.9391	0.0643	-0.1358	-0.0322	0.1533	0.0956	0.1516	-0.109	-0.0488	-0.1599	0.063	-0.0181	0.0218	0.1406	-0.0205	0.0287	97.0236	71.0394	29.4428
45	0.7889	-0.7123	0.5532	3.6922	-0.1982	0.8377	-0.0568	0.0157	-0.0106	-0.0275	0.1017	0.0774	-0.0571	-0.0345	-0.0449	0.0554	-0.0415	0.0229	0.1212	-0.0152	0.0409	101.4626	73.7306	24.276
46	9.2717	-6.8088	4.2499	5.4658	-1.4019	8.4593	0.0787	-0.0243	-0.2751	-0.0711	-0.0663	0.256	0.1324	-0.3251	-0.0124	0.1378	-0.046	-0.0388	0.1631	-0.0224	0.1007	97.3568	67.3812	18.4772
47	1.8914	-0.0998	-0.2543	0.508	-0.0899	0.6861	-0.0076	-0.0033	-0.0132	-0.16	0.0114	-0.0545	-0.0363	-0.0331	-0.0038	0.085	-0.0527	0.024	0.1149	-0.0267	0.0518	110.8025	69.6712	16.1141
48	4.9771	-0.362	1.45	2.2705	1.5915	5.9017	-0.0203	0.2897	-0.0309	-0.397	-0.0413	-0.0371	-0.0227	-0.1681	0.0616	0.1378	-0.0758	0.0388	0.1154	-0.0311	0.0342	113.6368	70.5162	7.084
49	2.1468	-0.4193	0.5543	1.7361	-0.5703	3.5519	-0.0446	-0.0056	0.1576	-0.1406	0.0095	-0.3645	-0.1967	0.1586	0.0351	0.0765	-0.0706	0.0494	0.0826	-0.0281	0.1522	123.5675	78.8751	18.839
50	0.3506	-0.3889	0.7936	2.0864	-0.0791	3.4884	0.0454	0.0145	0.1644	-0.3114	-0.0034	-0.2818	-0.3572	-0.1042	-0.042	0.205	-0.0547	0.1044	0.1854	0.0283	0.221	118.4992	79.4938	12.4865
51	2.4685	-1.9655	1.7344	2.2647	-0.8477	7.2881	-0.125	-0.1691	0.4028	0.1515	0.049	-0.3304	-0.1977	-0.1872	0.076	0.088	-0.048	-0.0371	0.1555	-0.117	0.1906	118.4199	83.8775	33.5168
52	1.7812	-0.5868	-2.381	0.8604	-0.1642	9.2917	-0.0712	-0.2802	0.419	0.0265	0.1418	-0.4866	-0.4324	0.4024	-0.0706	0.1427	-0.0834	-0.0141	0.1353	-0.0956	0.2809	121.0951	91.4918	28.1589
53	1.9518	0.5429	-1.6703	3.162	-0.4199	4.4673	-0.1141	0.0773	0.2135	-0.2989	-0.0314	-0.296	-0.1774	-0.0545	0.1455	0.098	-0.0657	0.0131	0.1009	-0.0211	0.133	116.247	87.379	20.2887
54	5.641	5.9605	-0.7645	9.8032	-0.1058	0.2506	0.2636	-0.541	0.1723	0.3946	-0.2231	-0.0647	-0.0158	0.0995	-0.0405	0.2175	0.0093	-0.009	0.3669	-0.1224	0.2302	108.5115	96.2145	28.8658
55	3.485	0.578	-0.8877	3.2709	-0.2518	0.9947	-0.015	-0.1379	0.212	0.0287	0.0426	-0.2258	-0.1479	0.0119	-0.0275	0.1	-0.0369	-0.0161	0.0689	-0.0412	0.0654	107.5742	88.0762	24.195
56	9.5534	4.6584	-3.3212	7.62	-3.9593	4.6568	0.0253	0.1685	0.5389	0.0995	0.0652	0.0964	-0.4432	-0.195	-0.0904	0.143	-0.0185	-0.0074	0.0581	-0.0427	0.1486	101.3525	94.6519	23.5621
57	3.6702	-1.6263	-0.3975	5.784	-2.2679	5.9283	0.0542	-0.3855	0.2053	0.2004	-0.1386	-0.2375	-0.4121	0.2828	0.0844	0.1619	-0.0601	0.0691	0.1882	-0.0544	0.0628	104.6277	75.9848	71.127
58	9.8335	1.4321	2.5582	0.2872	0.8362	3.8337	0.058	-0.1349	0.3804	-0.0243	-0.0387	0.0303	-0.4608	-0.175	-0.0193	0.2634	-0.0187	0.0879	0.074	-0.0665	0.1605	97.0284	86.9441	60.3507
59	2.2677	0.2791	0.4241	0.2282	-0.1996	2.0111	0.0818	-0.1083	0.2734	0.0154	-0.0836	-0.0728	-0.3723	0.0853	0.0018	0.1889	-0.0235	0.0684	0.133	-0.0139	0.1282	101.222	81.1308	60.2693
60	4.0709	3.2148	-0.3527	5.2864	-0.3156	1.4744	0.0652	-0.0939	0.3472	-0.0523	-0.0565	-0.1164	-0.2478	0.2664	-0.0087	0.1266	-0.0363	0.081	0.1751	-0.0134	0.1366	105.6778	77.3745	59.342
61	1.5822	0.0635	0.1222	2.1396	0.0534	0.7819	0.0017	0.0433	0.0204	0.0024	0.0345	-0.0618	-0.0108	0.1187	-0.0362	0.0942	0.0021	0.0588	0.1407	-0.0097	0.0403	100.8611	64.7975	54.2215
62	6.4765	-2.6964	-5.2907	2.3641	0.7373	6.2066	0.0015	-0.1081	0.0888	0.061	0.0318	-0.1119	-0.0422	0.2809	-0.0333	0.1219	0.0056	0.0174	0.2321	-0.0243	0.0981	108.635	63.7377	55.7568
63	5.0725	-0.5309	0.3588	1.8812	0.1067	1.5674	-0.0648	-0.2887	-0.3758	0.1222	0.062	0.0786	0.1795	0.1279	0.0028	0.146	0.0254	0.0544	0.1461	0.0429	0.0482	95.0229	57.044	66.3668
64	5.1664	0.7611	0.5483	0.5477	-0.7215	1.5909	0.059	-0.1304	0.0621	-0.0418	-0.0398	-0.0381	0.1722	0.0971	-0.0192	0.2951	0.0412	-0.0639	0.2946	-0.0657	0.3309	103.8608	59.3709	64.566
65	3.5966	-1.0596	-1.15	1.521	1.4881	1.8894	0.2192	-0.3322	0.0079	0.0998	-0.0795	0.0005	-0.0349	-0.002	-0.1396	0.1865	-0.001	0.108	0.2469	0.0101	0.0849	87.2784	68.5663	74.6765
66	9.12	-5.468	-3.3359	3.2876	2.0175	1.2641	-0.1993	-0.2216	0.003	0.1793	0.1256	0.0242	0.1997	0.1056	0.0737	0.3842	0.0246	0.1451	0.3534	0.0209	0.1495	91.1063	63.2958	80.6958
67	2.3143	-0.4435	0.4594	4.802	0.9132	2.1752	-0.0078	-0.4332	0.0044	0.2799	0.0953	-0.045	0.0246	0.2482	-0.0874	0.1359	0.0196	0.0564	0.2658	-0.0014	0.0317	99.7592	65.7349	76.8563
68	2.1668	1.6621	-0.781	4.074	-0.0852	5.5362	0.0907	-0.4272	0.1032	0.1323	0.1255	0.1386	0.1056	0.2587	-0.2162	0.1357	-0.0155	0.0281	0.2767	-0.037	0.0237	101.3656	70.0868	77.5877
69	5.6405	-1.7834	5.2232	2.9833	-2.9427	8.3357	-0.0862	-0.1706	0.6823	0.2703	-0.055	0.1379	-0.7361	-0.3828	0.1412	0.3288	-0.0019	0.0937	0.2865	-0.0459	0.2678	101.416	86.4252	77.0734
70	2.835	-0.8369	2.157	9.2884	-2.5227	3.1552	-0.0673	-0.4094	-0.0394	0.3045	0.0169	-0.3849	-0.057	0.3034	0.0504	0.252	-0.0075	0.0089	0.3832	-0.007	0.1368	107.571	73.8714	83.4149

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 10
2	X-RAY DIFFRACTION	2	A	11 - 31
3	X-RAY DIFFRACTION	3	A	32 - 53
4	X-RAY DIFFRACTION	4	A	54 - 91
5	X-RAY DIFFRACTION	5	A	92 - 109
6	X-RAY DIFFRACTION	6	A	110 - 119
7	X-RAY DIFFRACTION	7	A	120 - 137
8	X-RAY DIFFRACTION	8	A	138 - 146
9	X-RAY DIFFRACTION	9	A	147 - 156
10	X-RAY DIFFRACTION	10	A	157 - 171
11	X-RAY DIFFRACTION	11	A	172 - 178
12	X-RAY DIFFRACTION	12	A	179 - 191
13	X-RAY DIFFRACTION	13	A	192 - 202
14	X-RAY DIFFRACTION	14	A	203 - 214
15	X-RAY DIFFRACTION	15	B	2 - 41
16	X-RAY DIFFRACTION	16	B	42 - 52
17	X-RAY DIFFRACTION	17	B	53 - 72
18	X-RAY DIFFRACTION	18	B	73 - 83
19	X-RAY DIFFRACTION	19	B	84 - 97
20	X-RAY DIFFRACTION	20	B	98 - 109
21	X-RAY DIFFRACTION	21	B	110 - 120
22	X-RAY DIFFRACTION	22	B	121 - 135
23	X-RAY DIFFRACTION	23	B	136 - 147
24	X-RAY DIFFRACTION	24	B	148 - 160
25	X-RAY DIFFRACTION	25	B	161 - 174
26	X-RAY DIFFRACTION	26	B	175 - 182
27	X-RAY DIFFRACTION	27	B	183 - 197
28	X-RAY DIFFRACTION	28	B	198 - 215
29	X-RAY DIFFRACTION	29	C	2 - 10
30	X-RAY DIFFRACTION	30	C	11 - 29
31	X-RAY DIFFRACTION	31	C	30 - 47
32	X-RAY DIFFRACTION	32	C	48 - 53
33	X-RAY DIFFRACTION	33	C	54 - 74
34	X-RAY DIFFRACTION	34	C	75 - 84
35	X-RAY DIFFRACTION	35	C	85 - 108
36	X-RAY DIFFRACTION	36	C	109 - 118
37	X-RAY DIFFRACTION	37	C	119 - 130
38	X-RAY DIFFRACTION	38	C	131 - 141
39	X-RAY DIFFRACTION	39	C	142 - 152
40	X-RAY DIFFRACTION	40	C	153 - 173
41	X-RAY DIFFRACTION	41	C	174 - 199
42	X-RAY DIFFRACTION	42	C	200 - 215
43	X-RAY DIFFRACTION	43	D	3 - 10
44	X-RAY DIFFRACTION	44	D	11 - 23
45	X-RAY DIFFRACTION	45	D	24 - 44
46	X-RAY DIFFRACTION	46	D	45 - 52
47	X-RAY DIFFRACTION	47	D	53 - 95
48	X-RAY DIFFRACTION	48	D	96 - 108
49	X-RAY DIFFRACTION	49	D	109 - 126
50	X-RAY DIFFRACTION	50	D	127 - 134
51	X-RAY DIFFRACTION	51	D	135 - 144
52	X-RAY DIFFRACTION	52	D	145 - 157
53	X-RAY DIFFRACTION	53	D	158 - 173
54	X-RAY DIFFRACTION	54	D	174 - 178
55	X-RAY DIFFRACTION	55	D	179 - 197
56	X-RAY DIFFRACTION	56	D	198 - 215
57	X-RAY DIFFRACTION	57	E	3 - 10
58	X-RAY DIFFRACTION	58	E	11 - 22
59	X-RAY DIFFRACTION	59	E	23 - 50
60	X-RAY DIFFRACTION	60	E	51 - 65
61	X-RAY DIFFRACTION	61	E	66 - 99
62	X-RAY DIFFRACTION	62	E	100 - 110
63	X-RAY DIFFRACTION	63	E	111 - 126
64	X-RAY DIFFRACTION	64	E	127 - 134
65	X-RAY DIFFRACTION	65	E	135 - 144
66	X-RAY DIFFRACTION	66	E	145 - 155
67	X-RAY DIFFRACTION	67	E	156 - 177
68	X-RAY DIFFRACTION	68	E	178 - 192
69	X-RAY DIFFRACTION	69	E	193 - 204
70	X-RAY DIFFRACTION	70	E	205 - 215

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