PDB-3o1k: Crystal structure of putative dihydroneopterin aldolase (FolB) fr...

ID or keywords:

Entry

Database: PDB / ID: 3o1k

Title

Crystal structure of putative dihydroneopterin aldolase (FolB) from Vibrio cholerae O1 biovar El Tor str. N16961

Components

Dihydroneopterin aldolase FolB, putative

Keywords

LYASE / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / clan THBO-biosyn (CL0334) / (PF02152) / dihydroneopterin aldolase / FolB / folic acid and derivative metabolic process (GO:0006760)

Function / homology

Function and homology information

dihydroneopterin aldolase / dihydroneopterin aldolase activity / folic acid biosynthetic process / tetrahydrofolate biosynthetic process / cytoplasm
Similarity search - Function

Biological species

Vibrio cholerae O1 biovar El Tor (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / 2o90 / Resolution: 1.95 Å

Authors

Nocek, B. / Zhou, M. / Papazisi, L. / Anderson, W. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To be Published
Title: Crystal structure of putative dihydroneopterin aldolase (FolB) from Vibrio cholerae O1 biovar El Tor str. N16961
Authors: Nocek, B. / Zhou, M. / Papazisi, L. / Anderson, W. / Joachimiak, A.

History

Deposition	Jul 21, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 8, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Feb 21, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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	3o1k.cif.gz	205.9 KB	Display	PDBx/mmCIF format
PDB format	pdb3o1k.ent.gz	170.8 KB	Display	PDB format
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Validation report

Summary document	3o1k_validation.pdf.gz	465.8 KB	Display	wwPDB validaton report
Full document	3o1k_full_validation.pdf.gz	474 KB	Display
Data in XML	3o1k_validation.xml.gz	21 KB	Display
Data in CIF	3o1k_validation.cif.gz	28.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/o1/3o1k ftp://data.pdbj.org/pub/pdb/validation_reports/o1/3o1k	HTTPS FTP

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Related structure data

Related structure data	2o90
Similar structure data	6ojo-1 3r2e-1 1nbu-d 1u68-1 1rry-1 2o90-1 2nm3-1 1rrw-1 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: idp01380

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (1)

Deposited unit

A: Dihydroneopterin aldolase FolB, putative

B: Dihydroneopterin aldolase FolB, putative

C: Dihydroneopterin aldolase FolB, putative

D: Dihydroneopterin aldolase FolB, putative

hetero molecules

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

1

A: Dihydroneopterin aldolase FolB, putative

B: Dihydroneopterin aldolase FolB, putative

C: Dihydroneopterin aldolase FolB, putative

D: Dihydroneopterin aldolase FolB, putative

hetero molecules

A: Dihydroneopterin aldolase FolB, putative

B: Dihydroneopterin aldolase FolB, putative

C: Dihydroneopterin aldolase FolB, putative

D: Dihydroneopterin aldolase FolB, putative

hetero molecules

defined by author&software
119 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	95.098, 101.734, 116.397
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

#1: Protein	Dihydroneopterin aldolase FolB, putative Mass: 14870.187 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae O1 biovar El Tor (bacteria) Strain: N16961 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21DE3 / References: UniProt: Q9KUJ6
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 135 / 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: 2.37 Å³/Da / Density % sol: 48.02 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 5% isopropanon, 0.1 M Hepes, 10%Peg 4K, 25 % sucrose as cryo protectant, pH 7.5, 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: Jul 19, 2010 / 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: 1.95→40 Å / Num. all: 41310 / Num. obs: 41277 / % possible obs: 99.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 6.8 % / B_iso Wilson estimate: 44.8 Å² / R_merge(I) obs: 0.066 / Net I/σ(I): 30
Reflection shell	Resolution: 1.95→1.98 Å / Redundancy: 5.9 % / R_merge(I) obs: 0.75 / Mean I/σ(I) obs: 2 / Num. unique all: 2045 / % possible all: 99.4

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
MOLREP		phasing
REFMAC	5.5.0109	refinement
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Method to determine structure: 2o90 / Resolution: 1.95→40 Å / Cor.coef. F_o:F_c: 0.963 / Cor.coef. F_o:F_c free: 0.941 / SU B: 9.444 / SU ML: 0.12 / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R Free: 0.156 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24619	2069	5 %	RANDOM
R_work	0.19413	-	-	-
all	0.2	41150	-	-
obs	0.19689	39077	99.43 %	-

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: 37.428 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.21 Å²	0 Å²	0 Å²
2-	-	2.04 Å²	0 Å²
3-	-	-	-3.25 Å²

Refinement step

Cycle: LAST / Resolution: 1.95→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3728	0	4	135	3867

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.022	3804
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	2572
X-RAY DIFFRACTION	r_angle_refined_deg	1.857	1.962	5147
X-RAY DIFFRACTION	r_angle_other_deg	1.023	3	6281
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.969	5	471
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.185	24.475	181
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.91	15	701
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.567	15	32
X-RAY DIFFRACTION	r_chiral_restr	0.123	0.2	604
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	4190
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	734
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	1.153	1.5	2352
X-RAY DIFFRACTION	r_mcbond_other	0.353	1.5	955
X-RAY DIFFRACTION	r_mcangle_it	2.036	2	3795
X-RAY DIFFRACTION	r_scbond_it	3.239	3	1452
X-RAY DIFFRACTION	r_scangle_it	5.416	4.5	1351
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.951→2.002 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.285	150	-
R_work	0.274	2782	-
obs	-	-	96.7 %

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	6.2494	0.2487	6.0593	0.8489	1.5266	10.3318	-0.1953	0.2363	0.2691	-0.099	-0.0929	0.0385	-0.3388	0.275	0.2882	0.1847	0.0114	-0.0055	0.2148	0.0089	0.1736	24.0032	41.07	37.3297
2	7.5622	3.0301	3.4975	1.7608	-0.0055	4.0422	0.0799	-0.0872	-0.0008	0.052	-0.1326	0.0094	-0.0125	0.2017	0.0528	0.155	0.0451	0.019	0.316	-0.0199	0.1418	41.0393	42.854	50.3892
3	15.875	4.8977	-5.9233	17.6397	-4.624	14.7286	0.2768	-0.3943	0.0712	-0.0011	-0.4173	-0.5749	-0.688	0.7835	0.1405	0.0546	-0.0312	-0.0152	0.6039	0.0351	0.0328	52.9616	47.9858	53.9672
4	12.9143	-0.8158	4.6846	0.353	1.7015	7.7425	0.2395	-0.6643	0.0439	0.0128	0.1191	-0.0802	0.2801	0.0911	-0.3586	0.1884	0.0132	-0.0136	0.314	-0.0265	0.1538	41.2001	44.0068	52.8169
5	3.3009	1.8202	2.7655	1.9042	1.0272	3.7526	-0.0815	0.1888	-0.095	-0.1139	0.0609	-0.0145	-0.1437	0.3224	0.0206	0.1749	0.0356	0.0167	0.205	-0.0099	0.1422	26.5797	39.0825	36.3671
6	1.5885	-2.9997	0.0407	5.8496	-1.9243	4.8767	-0.2049	0.059	-0.0024	0.0451	0.1389	-0.0856	0.3129	0.0166	0.0661	0.3193	-0.0326	0.0005	0.2871	-0.076	0.1636	16.9925	27.6006	32.3659
7	3.8579	5.0663	-3.3847	5.2194	-4.5614	2.3901	0.3009	-0.3097	-0.2878	0.2862	-0.4619	-0.257	-0.1445	0.3174	0.161	0.4498	0.1388	-0.0967	0.295	-0.1102	0.1432	25.8591	29.1258	37.0779
8	26.9184	6.9618	5.9	2.507	0.2154	1.8332	-0.1249	0.0141	-0.6025	-0.4722	-0.0284	-0.4261	0.4623	0.0721	0.1533	0.5189	0.2137	0.1021	0.2986	-0.0145	0.1128	37.1784	32.2488	43.6023
9	2.3152	6.7939	-5.6039	14.0879	-13.6557	15.6504	0.277	-0.0169	-0.9509	0.0832	-0.3739	-1.3379	0.5795	0.9678	0.0969	0.2359	0.2779	-0.2518	0.5498	-0.0374	0.621	46.8111	36.5739	47.6736
10	3.2513	0.9558	-2.5829	0.347	-1.2175	2.1055	0.1732	-0.0957	-0.0849	-0.0365	-0.2797	-0.065	-0.0305	0.3712	0.1065	0.15	0.0198	0.019	0.359	-0.0031	0.1499	45.7694	45.0029	41.2169
11	6.9251	6.8404	5.0295	13.2381	6.9083	23.6776	0.0271	0.3183	0.0783	-0.1185	-0.3027	-0.4377	0.3557	0.6783	0.2757	0.1189	0.0697	0.0345	0.3192	-0.0394	0.1493	38.6285	37.782	34.6918
12	6.5305	-5.4199	0.2869	19.2662	-0.2601	1.7042	-0.244	-0.3111	-0.2865	-0.6005	0.5815	0.3104	0.7415	0.0238	-0.3375	0.397	0.0696	-0.076	0.3314	-0.0729	0.1361	35.0962	33.403	32.198
13	3.2275	3.4954	6.5819	3.8575	6.7733	16.596	-0.0896	0.0669	0.1282	-0.0903	-0.0138	0.0622	-0.0115	0.1414	0.1034	0.1685	0.0069	0.0006	0.2669	0.0255	0.1657	34.0884	47.0319	41.0121
14	3.3222	-0.5487	3.2754	3.7662	3.5747	7.6604	-0.0139	-0.0901	-0.0781	0.054	0.1685	-0.0621	0.0728	0.21	-0.1546	0.2253	-0.0292	0.0164	0.3356	0.0604	0.1179	38.4685	56.4929	52.8455
15	4.2981	3.6745	0.6481	6.9964	7.8067	13.292	-0.2993	0.3406	-0.13	-0.0693	0.2437	-0.1349	0.2104	0.3721	0.0557	0.1695	-0.0104	0.0317	0.4322	0.054	0.1209	36.173	46.4096	33.0132
16	7.1031	-2.2359	-5.3942	4.054	1.5469	8.4373	-0.1552	0.7415	-0.2073	-0.5387	-0.2488	0.1891	0.5118	-0.3367	0.404	0.3803	-0.0531	0.0012	0.2615	0.024	0.1392	23.5636	67.6055	34.9298
17	15.2191	3.769	-8.4344	1.3171	-2.7184	7.0439	-0.0783	-0.0762	-0.2324	0.0637	-0.0735	-0.0135	-0.0817	0.1156	0.1518	0.2246	-0.006	-0.0183	0.1514	-0.021	0.1591	11.8943	63.6405	52.1936
18	9.2623	-0.8	-4.4538	11.6425	2.3104	9.2766	-0.3247	-0.2548	0.1168	-0.3381	0.2274	0.6449	0.5959	-0.7849	0.0973	0.1873	-0.0489	-0.0079	0.3681	0.0203	0.1424	-7.6289	55.5631	53.5468
19	9.9215	1.6847	-5.1696	0.2986	-1.8414	8.8338	0.0697	-0.2179	-0.1158	0.0134	0.0308	-0.0161	-0.0364	-0.2571	-0.1005	0.2088	0.0069	-0.0124	0.1722	0.0057	0.1892	1.9972	58.7635	55.9184
20	4.0498	3.5606	-2.4906	5.491	-3.0275	3.7171	-0.0053	0.0976	0.1148	-0.0913	0.0609	0.1093	-0.0656	-0.058	-0.0556	0.2306	-0.0183	-0.0254	0.1541	0.005	0.1588	17.5438	68.9043	41.524
21	-0.8002	0.7217	0.7734	17.9863	14.557	18.6117	-0.0698	0.1126	-0.0149	0.4835	-0.3407	0.4206	-0.8112	0.5767	0.4105	0.4421	-0.2304	0.0314	0.2049	0.0599	0.1814	28.1856	81.3986	40.6961
22	9.4387	4.2568	-1.367	2.7043	0.8828	0.5193	0.2063	-0.2749	0.4591	-0.0344	-0.2326	0.1425	-0.1366	-0.1578	0.0263	0.4589	-0.106	-0.0592	0.1164	0.052	0.2337	19.1827	79.002	45.4821
23	21.1934	6.0613	-0.8708	5.028	-0.6065	1.7399	0.0081	-0.1363	0.5975	0.121	0.0042	0.283	-0.7283	-0.0145	-0.0123	0.3125	0.0179	-0.0028	0.1133	-0.0193	0.1841	7.4599	73.3047	50.3257
24	24.0622	7.2887	2.5383	13.1691	4.9186	6.625	0.6794	-0.6307	1.0977	0.6268	-0.5608	0.5142	-0.29	-1.0524	-0.1186	0.3064	0.0509	0.0933	0.2367	-0.0685	0.1974	-2.2996	67.6262	52.8127
25	6.549	0.2254	-2.2055	0.252	2.0644	5.6878	0.0877	-0.199	-0.0872	0.0421	-0.1501	0.0116	0.1565	-0.3432	0.0625	0.1961	0.0033	-0.0178	0.2721	0.0088	0.2427	-2.7021	59.2892	45.5125
26	6.1325	4.6089	-0.6861	3.698	-1.2798	1.049	-0.0796	-0.0289	0.3181	0.163	0.115	0.2205	-0.3043	-0.285	-0.0354	0.2422	0.0706	-0.0168	0.2487	0.0085	0.2013	1.9418	66.9046	41.6682
27	5.5158	-0.8175	-2.8269	8.0547	-0.9266	7.1133	0.0176	0.0765	0.3174	0.142	-0.1183	0.1524	-0.4928	0.0973	0.1007	0.3453	0.0281	-0.0332	0.067	0.0548	0.2144	8.5653	75.317	39.929
28	3.0236	3.2147	-4.4048	7.2667	-7.9459	9.6616	-0.1378	0.0862	-0.0373	-0.1047	-0.0657	-0.0877	-0.0594	-0.015	0.2034	0.2356	-0.03	-0.0442	0.1654	-0.0024	0.1639	11.9876	62.8056	40.2876
29	0.6244	-1.0027	0.7048	7.373	-2.8131	1.2029	0.0256	-0.1051	-0.0254	0.2345	0.0786	0.3684	-0.077	-0.0452	-0.1041	0.2129	0.0043	0.0091	0.2289	-0.0039	0.2009	4.5062	47.8787	52.4525
30	1.048	1.0113	-1.2903	9.7006	-9.8981	11.2852	-0.0702	0.1572	0.1407	0.3398	-0.0394	-0.0097	-0.3428	0.1411	0.1096	0.2179	-0.0064	-0.0412	0.1716	-0.0207	0.1778	8.5134	59.582	39.5303
31	0.418	-2.3547	-1.6834	8.8887	10.0638	27.2196	0.085	0.0204	-0.0385	-0.2698	-0.049	0.226	-0.1811	-0.3166	-0.036	0.1497	-0.0453	-0.0175	0.3404	0.0951	0.17	35.568	55.6397	39.7278
32	2.1314	-2.848	-0.0456	16.999	10.9387	8.3039	-0.0272	-0.1331	0.0343	0.0302	0.025	-0.0638	-0.0156	-0.0513	0.0022	0.2338	-0.0992	0.0122	0.305	0.0261	0.1057	33.3052	67.3476	55.3712
33	20.0229	-6.9004	1.7278	22.0426	-0.6889	23.1674	0.2092	-0.1033	1.116	-0.1487	-0.6287	0.2776	-1.1837	-1.6164	0.4195	0.525	-0.0625	0.0629	0.244	-0.0449	0.1011	25.6265	81.777	57.9437
34	0.587	-1.2026	-4.2442	1.6575	6.4391	20.9036	0.2726	0.0272	0.0218	-0.2713	0.0019	-0.1259	-0.8122	-0.2185	-0.2745	0.4135	-0.0894	-0.0418	0.2528	0.0228	0.1787	29.7702	72.525	58.9616
35	6.0367	-2.356	-8.4621	1.5895	3.4102	14.5295	-0.0594	0.0586	-0.0518	0.0566	-0.054	-0.1195	-0.0268	-0.0577	0.1134	0.1921	-0.0229	0.0056	0.2404	0.0535	0.1474	33.5008	61.8543	44.1519
36	8.7758	-0.9581	0.6484	1.2723	-0.7871	0.1344	-0.045	0.4254	0.1521	0.1148	0.0116	-0.0684	-0.0562	0.0686	0.0334	0.2157	0.0294	0.0519	0.4229	-0.0048	0.0966	44.4968	51.8981	33.6081
37	6.5257	-3.3029	-2.4417	12.2258	-6.6457	6.6742	0.0331	-0.2913	0.2268	0.0038	-0.1904	-0.4447	-0.0242	0.4938	0.1573	0.095	-0.0011	0.0562	0.4685	-0.005	0.0647	50.2867	51.9117	38.1552
38	6.1578	-10.999	-3.0855	18.8036	5.4743	7.7547	-0.1127	-0.0526	0.2113	0.1622	0.0879	-0.3273	0.123	0.9419	0.0249	0.1555	-0.0752	0.0005	0.4004	0.0555	0.1263	43.9643	64.2496	48.4906
39	6.0572	-7.3895	0.1265	16.0555	-1.7654	0.619	-0.5404	-1.0406	0.943	0.7258	0.353	-1.1687	-0.5784	0.4221	0.1874	0.5616	-0.1876	-0.2244	0.4344	-0.1434	0.2439	37.5151	76.5101	52.7893
40	-0.2442	3.8067	2.5187	18.4396	11.4979	5.7441	-0.0205	-0.1607	-0.0445	-0.184	-0.0041	-0.1623	-0.3011	-0.1458	0.0246	0.9583	0.0476	-0.1912	0.221	0.0505	0.1207	28.6117	78.0646	47.4555
41	9.1051	-5.8339	-3.7015	5.5365	3.8475	2.1755	-0.3806	0.22	0.5181	-0.1564	0.1763	0.0861	-0.2	0.2496	0.2043	0.3253	-0.2598	-0.1251	0.4033	0.2202	0.2545	36.8614	72.1111	41.3985
42	20.6571	3.4837	9.0217	7.9994	-0.9157	5.1652	-0.0191	0.2036	-0.2404	-0.121	-0.0528	-0.4962	-0.2344	0.9886	0.0719	0.1768	-0.1712	0.1235	0.6737	0.0759	0.139	43.7634	67.2608	37.7347
43	7.1911	-3.4649	-10.0128	1.7338	5.0744	18.8827	-0.1104	0.0639	0.0598	-0.0298	-0.0833	0.089	-0.0836	0.079	0.1937	0.232	-0.0185	-0.0049	0.2012	0.0168	0.1734	28.9671	65.2176	44.0289
44	3.0775	2.3419	-3.6199	2.7273	-2.4626	3.9836	0.0758	-0.2112	0.0236	0.2443	-0.0544	-0.0515	-0.0594	0.2674	-0.0214	0.2456	-0.0276	-0.0314	0.2355	0.0077	0.1571	17.6052	67.764	54.7419
45	6.4062	-2.1599	-4.5342	2.325	0.8318	10.8931	0.0843	0.1881	0.2531	-0.2653	-0.0768	-0.1252	-0.4504	0.311	-0.0074	0.2621	-0.0581	-0.0022	0.2102	0.0514	0.1458	30.8181	68.4455	36.5901
46	0.5806	-0.4331	2.0239	9.1192	-8.4643	11.8977	-0.1004	0.1237	0.0374	-0.2541	-0.243	-0.3218	-0.0195	0.5616	0.3434	0.1925	0.0124	-0.0043	0.2091	-0.0118	0.1879	9.3134	53.3311	38.1242
47	2.5266	-4.3179	0.4086	6.69	-0.2931	2.5515	-0.0104	-0.0353	0.0409	0.0435	0.0337	-0.0318	0.2579	0.085	-0.0233	0.2305	0.0252	-0.0203	0.1876	-0.0106	0.2021	12.132	34.5774	49.3348
48	44.8144	-16.3699	-30.1598	10.9488	27.227	22.7662	-2.203	0.5073	-4.8807	3.0025	1.808	-0.683	2.6495	2.9079	0.395	1.0572	-0.0393	-0.6192	1.4538	0.2521	0.9936	21.0369	21.813	48.008
49	2.3389	-0.4037	-0.8851	6.4971	-1.534	5.6796	-0.033	0.0571	0.0054	0.2977	-0.0069	0.0742	0.7901	0.4046	0.0398	0.3558	0.0931	-0.0391	0.1701	-0.0235	0.1316	14.7554	27.2611	51.2534
50	6.267	-8.1659	8.1393	14.7012	-15.706	19.4476	0.0688	0.1104	-0.1317	0.0043	-0.0571	0.1209	-0.0251	0.0451	-0.0118	0.1749	0.0196	0.017	0.2029	-0.0279	0.1552	12.5049	43.8762	43.0202
51	1.0562	-1.2219	0.3851	1.6679	1.0577	3.2139	0.0103	0.0093	-0.0245	-0.1772	-0.059	0.0265	-0.2772	-0.1391	0.0487	0.2342	0.0284	-0.0323	0.2132	0.0239	0.2056	1.6619	55.7991	34.784
52	4.132	-1.7458	0.5471	8.8119	4.2545	4.02	0.0982	-0.1257	-0.0757	-0.077	-0.1618	0.2436	-0.0748	-0.4561	0.0636	0.1399	0.0448	-0.0709	0.2812	0.0104	0.1692	-5.7332	56.5672	38.8207
53	8.2052	-8.8509	-3.4659	16.4525	-1.8767	5.0992	-0.1143	0.2402	0.0594	0.1761	0.369	0.2012	-0.0187	-0.5847	-0.2547	0.1911	0.0175	-0.0078	0.2782	0.0178	0.1695	-0.5741	44.0737	44.3492
54	6.9948	-3.5717	5.5745	11.4719	-3.4483	4.3541	0.018	-0.2855	-0.0087	0.2257	0.0902	0.1734	0.1595	-0.2338	-0.1082	0.3621	-0.0395	0.0019	0.1843	-0.0056	0.2024	4.0986	34.5103	44.3691
55	12.2705	-5.0324	-0.9387	6.5925	6.844	8.3069	-0.3521	-0.228	-0.7598	0.6496	-0.0234	0.5592	0.7483	-0.1112	0.3755	0.3884	0.0154	0.1017	0.1017	0.0878	0.277	7.4234	27.1368	45.3811
56	0.831	-2.6453	1.8424	7.1049	-0.0715	8.9658	0.0558	0.0642	-0.1045	-0.0243	0.0579	0.3476	0.4431	0.5227	-0.1137	0.2673	0.0687	0.0016	0.2364	-0.0242	0.1501	15.5146	29.4067	39.2619
57	7.3712	-3.2136	0.4505	1.8386	-1.0477	1.5301	-0.0487	0.0562	-0.1277	-0.0341	0.0865	0.035	0.2061	-0.2131	-0.0378	0.2387	-0.0054	-0.039	0.1858	-0.0145	0.1708	4.7051	37.9308	34.654
58	11.5182	-2.1682	6.0035	1.8599	-0.9258	5.703	-0.1595	0.2462	0.2073	0.0692	0.0461	0.0022	-0.143	0.3587	0.1134	0.1957	0.0229	-0.0078	0.1779	-0.0062	0.1683	9.6068	46.5918	32.6866
59	4.5951	-5.1713	5.7162	6.6535	-9.5125	16.7159	-0.096	-0.0722	0.1343	-0.006	0.0496	-0.1115	0.1425	-0.1514	0.0464	0.1931	0.0289	-0.0007	0.2295	-0.0104	0.1627	17.9662	38.8354	44.3142
60	4.7747	-0.6974	4.4729	0.4746	-0.9276	5.2202	0.084	-0.0251	-0.1531	0.0014	-0.0023	0.0706	0.0978	0.1164	-0.0818	0.195	0.0265	0.0106	0.2163	-0.0089	0.1516	20.457	38.7031	40.844

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	12 - 19
2	X-RAY DIFFRACTION	2	A	20 - 29
3	X-RAY DIFFRACTION	3	A	30 - 36
4	X-RAY DIFFRACTION	4	A	37 - 41
5	X-RAY DIFFRACTION	5	A	42 - 50
6	X-RAY DIFFRACTION	6	A	51 - 59
7	X-RAY DIFFRACTION	7	A	60 - 65
8	X-RAY DIFFRACTION	8	A	66 - 75
9	X-RAY DIFFRACTION	9	A	76 - 80
10	X-RAY DIFFRACTION	10	A	81 - 90
11	X-RAY DIFFRACTION	11	A	91 - 96
12	X-RAY DIFFRACTION	12	A	97 - 102
13	X-RAY DIFFRACTION	13	A	103 - 111
14	X-RAY DIFFRACTION	14	A	112 - 121
15	X-RAY DIFFRACTION	15	A	122 - 128
16	X-RAY DIFFRACTION	16	B	10 - 16
17	X-RAY DIFFRACTION	17	B	17 - 25
18	X-RAY DIFFRACTION	18	B	26 - 35
19	X-RAY DIFFRACTION	19	B	36 - 41
20	X-RAY DIFFRACTION	20	B	42 - 50
21	X-RAY DIFFRACTION	21	B	51 - 58
22	X-RAY DIFFRACTION	22	B	59 - 65
23	X-RAY DIFFRACTION	23	B	66 - 75
24	X-RAY DIFFRACTION	24	B	76 - 80
25	X-RAY DIFFRACTION	25	B	81 - 85
26	X-RAY DIFFRACTION	26	B	86 - 94
27	X-RAY DIFFRACTION	27	B	95 - 101
28	X-RAY DIFFRACTION	28	B	102 - 109
29	X-RAY DIFFRACTION	29	B	110 - 117
30	X-RAY DIFFRACTION	30	B	118 - 128
31	X-RAY DIFFRACTION	31	C	12 - 19
32	X-RAY DIFFRACTION	32	C	20 - 26
33	X-RAY DIFFRACTION	33	C	27 - 35
34	X-RAY DIFFRACTION	34	C	36 - 40
35	X-RAY DIFFRACTION	35	C	41 - 47
36	X-RAY DIFFRACTION	36	C	48 - 54
37	X-RAY DIFFRACTION	37	C	55 - 63
38	X-RAY DIFFRACTION	38	C	64 - 74
39	X-RAY DIFFRACTION	39	C	75 - 81
40	X-RAY DIFFRACTION	40	C	82 - 86
41	X-RAY DIFFRACTION	41	C	87 - 96
42	X-RAY DIFFRACTION	42	C	97 - 102
43	X-RAY DIFFRACTION	43	C	103 - 111
44	X-RAY DIFFRACTION	44	C	112 - 121
45	X-RAY DIFFRACTION	45	C	122 - 128
46	X-RAY DIFFRACTION	46	D	11 - 19
47	X-RAY DIFFRACTION	47	D	20 - 28
48	X-RAY DIFFRACTION	48	D	29 - 33
49	X-RAY DIFFRACTION	49	D	34 - 40
50	X-RAY DIFFRACTION	50	D	41 - 45
51	X-RAY DIFFRACTION	51	D	46 - 53
52	X-RAY DIFFRACTION	52	D	54 - 63
53	X-RAY DIFFRACTION	53	D	64 - 70
54	X-RAY DIFFRACTION	54	D	71 - 76
55	X-RAY DIFFRACTION	55	D	77 - 81
56	X-RAY DIFFRACTION	56	D	82 - 87
57	X-RAY DIFFRACTION	57	D	88 - 100
58	X-RAY DIFFRACTION	58	D	101 - 105
59	X-RAY DIFFRACTION	59	D	106 - 111
60	X-RAY DIFFRACTION	60	D	112 - 128

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