PDB-3gyg: Crystal structure of yhjK (haloacid dehalogenase-like hydrolase p...

ID or keywords:

Entry

Database: PDB / ID: 3gyg

Title

Crystal structure of yhjK (haloacid dehalogenase-like hydrolase protein) from Bacillus subtilis

Components

NTD biosynthesis operon putative hydrolase ntdB

Keywords

HYDROLASE / PF05116 / PF08282 / MCSG / PSI-2 / haloacid dehalogenase-like hydrolase / Structural Genomics / Protein Structure Initiative / Midwest Center for Structural Genomics / Antibiotic biosynthesis

Function / homology

Function and homology information

kanosamine-6-phosphate phosphatase / phosphatase activity / antibiotic biosynthetic process / magnesium ion binding / cytosol
Similarity search - Function

Biological species

Bacillus subtilis subsp. subtilis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.45 Å

Authors

Nocek, B. / Stein, A. / Wu, R. / Jedrzejczak, R. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: Crystal structure of yhjK (haloacid dehalogenase-like hydrolase protein) from Bacillus subtilis
Authors: Nocek, B. / Stein, A. / Wu, R. / Jedrzejczak, R. / Joachimiak, A.

History

Deposition	Apr 3, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 12, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Refinement description ...Advisory / Refinement description / Source and taxonomy / Version format compliance
Revision 1.2	Nov 6, 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_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_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	3gyg.cif.gz	222.6 KB	Display	PDBx/mmCIF format
PDB format	pdb3gyg.ent.gz	182.8 KB	Display	PDB format
PDBx/mmJSON format	3gyg.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3gyg_validation.pdf.gz	462.3 KB	Display	wwPDB validaton report
Full document	3gyg_full_validation.pdf.gz	481.7 KB	Display
Data in XML	3gyg_validation.xml.gz	43 KB	Display
Data in CIF	3gyg_validation.cif.gz	55.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gy/3gyg ftp://data.pdbj.org/pub/pdb/validation_reports/gy/3gyg	HTTPS FTP

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Related structure data

Similar structure data	4xai-d 6fog-d 2d0v-d 5zre-d 7jzt-d 3adb-d 2p5t-d 5vmp-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) 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: APC60079

Similar structure data

Other databases

TargetDB: APC60079

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: NTD biosynthesis operon putative hydrolase ntdB

B: NTD biosynthesis operon putative hydrolase ntdB

C: NTD biosynthesis operon putative hydrolase ntdB

D: NTD biosynthesis operon putative hydrolase ntdB

hetero molecules

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

1

A: NTD biosynthesis operon putative hydrolase ntdB

B: NTD biosynthesis operon putative hydrolase ntdB

hetero molecules

C: NTD biosynthesis operon putative hydrolase ntdB

D: NTD biosynthesis operon putative hydrolase ntdB

hetero molecules

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

2

A: NTD biosynthesis operon putative hydrolase ntdB

hetero molecules

defined by software
33.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

B: NTD biosynthesis operon putative hydrolase ntdB

hetero molecules

defined by software
33.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

C: NTD biosynthesis operon putative hydrolase ntdB

hetero molecules

defined by software
33.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

D: NTD biosynthesis operon putative hydrolase ntdB

hetero molecules

defined by software
33.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	72.077, 111.732, 135.173
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	NTD biosynthesis operon putative hydrolase ntdB Mass: 33749.984 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus subtilis subsp. subtilis (bacteria) Strain: 168 / Gene: ntdB, yhjK, BSU10540 / Plasmid: pMCSG19b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21magic / References: UniProt: O07565
#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 81 / 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: 2.02 Å³/Da / Density % sol: 38.98 %
Crystal grow	Temperature: 291 K Details: 0.2 Mg Acetate, 20% PEG 3350, 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
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 10, 2008 / 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: 2.45→40 Å / Num. obs: 38331 / % possible obs: 93.9 % / Observed criterion σ(I): 2 / Redundancy: 4.4 % / B_iso Wilson estimate: 60.1 Å² / R_merge(I) obs: 0.083 / Net I/σ(I): 21
Reflection shell	Resolution: 2.45→2.49 Å / Redundancy: 4.3 % / R_merge(I) obs: 0.4 / Mean I/σ(I) obs: 3.8 / % possible all: 95.2

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
HKL-3000		phasing
SHELXD		phasing
MLPHARE		phasing
Coot		model building
PHENIX		model building
CCP4		model building
REFMAC	5.5.0054	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing
CCP4		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.45→40 Å / Cor.coef. F_o:F_c: 0.939 / Cor.coef. F_o:F_c free: 0.904 / SU B: 22.819 / SU ML: 0.235 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.99 / ESU R Free: 0.341 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.277	1919	5 %	RANDOM
R_work	0.21	-	-	-
obs	0.214	36261	93.4 %	-
all	-	38180	-	-

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: 20.38 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.02 Å²	0 Å²	0 Å²
2-	-	3.39 Å²	0 Å²
3-	-	-	-2.38 Å²

Refinement step

Cycle: LAST / Resolution: 2.45→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8349	0	4	81	8434

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	8524
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	5688
X-RAY DIFFRACTION	r_angle_refined_deg	1.166	1.949	11500
X-RAY DIFFRACTION	r_angle_other_deg	0.858	3	13931
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.423	5	1034
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	42.716	25.649	439
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.746	15	1517
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.233	15	24
X-RAY DIFFRACTION	r_chiral_restr	0.071	0.2	1251
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	9503
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1685
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	0.404	1.5	5153
X-RAY DIFFRACTION	r_mcbond_other	0.073	1.5	2131
X-RAY DIFFRACTION	r_mcangle_it	0.785	2	8288
X-RAY DIFFRACTION	r_scbond_it	1.281	3	3371
X-RAY DIFFRACTION	r_scangle_it	2.039	4.5	3210
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.45→2.51 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.323	141	-
R_work	0.252	2573	-
obs	-	-	91.04 %

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	4.7095	0.7404	-1.2088	3.4559	-1.5791	6.6331	-0.1213	-0.1527	-0.0341	0.2145	0.0623	0.3009	0.2087	-0.6266	0.059	0.1844	0.0146	-0.0057	0.1819	-0.0545	0.1362	77.7243	96.3402	37.8737
2	3.9867	-0.28	-0.2021	2.6194	0.0601	0.2844	0.0888	0.3885	0.1866	-0.0241	-0.0871	0.0923	-0.1247	-0.2465	-0.0017	0.1433	0.0664	-0.0364	0.2914	0.0157	0.0711	75.9233	107.253	25.8476
3	9.0743	1.1814	-1.1954	1.3464	-0.9249	0.6815	0.0562	0.3813	-0.1033	-0.0157	0.0817	0.1896	0.006	-0.1681	-0.1379	0.2282	0.0049	-0.0192	0.3886	-0.0362	0.2035	68.9474	97.4666	20.5399
4	4.1518	-1.4294	-0.6918	4.0198	2.4951	7.3902	0.1183	0.3097	-0.2409	-0.3852	-0.2095	-0.0851	0.0271	0.1615	0.0912	0.1223	-0.0135	0.0006	0.2496	0.0044	0.0948	82.6996	101.1291	25.3789
5	3.9482	5.4716	1.6391	8.8519	2.519	1.5874	0.0234	-0.1843	0.192	0.3091	-0.0766	0.3541	0.2082	-0.2367	0.0532	0.226	0.0086	0.0169	0.303	-0.0001	0.2438	67.5345	104.9551	37.0273
6	2.6836	0.2762	0.0254	1.2849	-1.1117	1.2943	0.0177	0.1343	0.036	-0.1849	0.0594	0.0804	0.0372	-0.1039	-0.0771	0.1485	0.0259	-0.0064	0.2469	0.0051	0.0828	77.805	103.2397	35.2989
7	1.7536	1.6679	1.5175	1.8978	1.5588	5.4445	-0.0861	0.0942	-0.0155	-0.2614	0.0629	-0.2655	-0.1988	0.3694	0.0233	0.149	0.0055	0.0953	0.2513	0.0047	0.256	85.7731	109.464	42.3304
8	4.4329	-3.5149	1.4701	5.4297	0.3744	1.4039	-0.42	-0.2305	0.5886	0.6202	0.4825	-0.7854	-0.0272	0.1602	-0.0625	0.4971	-0.0146	0.1388	0.3654	-0.0952	0.3691	79.2834	128.4294	51.1556
9	3.4872	4.1148	0.7326	9.2996	-2.1104	2.5959	0.1164	-0.1299	0.2194	0.0343	-0.329	-0.3334	-0.3621	-0.1792	0.2126	0.5095	0.2391	0.2099	0.3408	0.0213	0.4457	65.7594	133.4704	52.9871
10	3.3703	1.4641	1.5168	8.0493	-3.4739	4.1856	-0.2318	0.1078	0.3701	-0.3561	0.4529	0.4057	-0.0943	-0.4412	-0.2211	0.2862	0.1007	0.1058	0.2474	-0.0023	0.2725	63.4524	129.2707	46.4864
11	3.9911	0.2037	-2.897	0.0912	-0.1361	2.1146	-0.1368	0.243	0.1797	-0.1828	0.1761	0.1082	0.0578	-0.2079	-0.0393	0.74	0.0018	-0.1606	0.4942	0.0622	0.5929	71.6218	128.5323	42.857
12	3.0484	1.4743	-0.2755	0.7926	0.1302	0.9928	0.2835	-0.0322	0.3608	0.0888	-0.136	0.1235	-0.041	-0.3891	-0.1476	0.2586	0.0894	0.0756	0.3418	0.0545	0.3689	63.8818	122.5439	44.0162
13	5.4388	-0.4532	4.9906	0.3143	-1.5808	9.503	-0.2849	-0.1569	0.574	0.0492	0.0579	0.0151	-0.4138	-0.3384	0.227	0.1987	0.0028	0.0366	0.2073	0.0216	0.1716	85.7922	116.4532	31.7462
14	6.839	-0.4497	1.5103	2.9647	-3.0037	8.5789	-0.0224	0.2846	0.2276	-0.219	-0.1165	-0.2474	-0.3232	0.4136	0.139	0.1927	0.0004	0.0049	0.2162	-0.0122	0.232	92.2369	112.1034	26.3121
15	6.9484	1.3533	0.6876	5.9496	1.0619	1.0741	0.0709	0.3098	0.5461	-0.3717	-0.1637	0.2061	-0.3685	-0.1946	0.0927	0.2159	0.1204	-0.0178	0.2865	0.0779	0.0673	73.3441	116.4086	19.4867
16	9.2393	2.8191	-1.1161	9.0788	4.6622	5.1563	-0.2292	0.5162	-0.4747	-0.2571	0.2151	0.1416	0.3501	0.2201	0.0141	0.1719	0.0484	-0.0293	0.2976	0.0143	0.1385	76.1491	104.0709	15.2108
17	3.2685	-4.5741	-2.2594	7.3712	5.8463	9.0081	0.1987	0.0684	-0.4528	-0.0624	-0.0287	0.4664	0.4424	0.042	-0.17	0.2307	0.0137	-0.0097	0.4473	-0.0074	0.3154	83.399	101.3859	13.3535
18	1.364	3.9446	-0.806	11.4889	-1.4061	11.6065	0.0777	-0.0446	-0.1596	0.2577	-0.062	-0.4627	0.3201	0.3712	-0.0157	0.2629	0.0887	-0.0097	0.3849	-0.044	0.2658	115.616	112.2911	42.6326
19	2.7319	2.0551	2.2697	6.7632	0.8554	2.4857	0.0208	0.5058	0.0833	-0.1486	0.0618	-0.1114	-0.1267	0.2636	-0.0826	0.2255	0.0752	0.0005	0.2795	0.0192	0.2405	109.0825	106.4714	33.3267
20	3.8288	0.8307	-1.1905	2.4867	-0.3922	1.7711	-0.0997	-0.0833	-0.3777	-0.0208	0.0069	0.1024	0.138	-0.0087	0.0928	0.134	0.0143	-0.0215	0.116	-0.0575	0.2064	109.8387	91.7735	37.8622
21	9.2862	0.5656	4.1831	5.7251	-0.7435	7.6602	0.0177	0.5077	-0.0777	-0.5657	-0.1156	-0.4463	0.43	0.5769	0.0978	0.1713	0.0383	0.0721	0.2811	-0.049	0.2551	122.8971	90.8161	26.3598
22	8.9614	-2.4366	-1.5936	2.1994	-0.4142	3.6928	0.1053	0.3333	-0.1089	-0.1537	-0.0926	0.2093	0.1158	-0.2992	-0.0127	0.2036	-0.0091	-0.031	0.1859	-0.0659	0.1956	105.8877	95.012	27.5743
23	7.7561	2.825	3.86	4.0804	1.378	6.2994	-0.1401	-0.1011	0.0689	0.2445	0.1555	-0.3477	-0.2028	0.1587	-0.0154	0.1461	0.0363	-0.0096	0.0412	-0.0745	0.2636	116.6125	99.0828	41.4903
24	8.3091	2.8937	-1.4922	2.0701	0.3827	1.1542	-0.0738	0.0652	-0.5275	-0.2521	0.0419	-0.1726	-0.0282	0.1331	0.032	0.3271	0.0863	-0.0174	0.2409	-0.0263	0.309	116.0614	100.4432	32.2315
25	1.947	1.4948	0.8274	4.3818	1.0577	9.4917	0.0155	-0.3034	0.4423	-0.0828	-0.2187	-0.1007	0.0901	-0.4139	0.2032	0.1719	0.0199	0.0201	0.1902	-0.0671	0.2255	112.5332	99.3794	48.3024
26	4.4377	-2.9554	1.8144	8.7963	-4.8153	6.8723	-0.116	0.1421	0.2964	-0.2284	0.0581	0.0477	-0.0285	-0.1958	0.0578	0.1747	-0.0144	0.0058	0.1824	-0.025	0.1906	105.5427	106.5848	40.168
27	0.1396	0.3201	0.8881	8.6373	-2.4996	8.4277	0.1218	-0.0159	-0.005	0.4439	0.1448	0.5729	0.6866	-0.3769	-0.2666	0.1701	-0.0116	-0.0019	0.1917	-0.0393	0.2503	105.2545	104.19	50.7829
28	2.5474	1.5767	3.6889	2.0075	0.8543	7.4819	0.114	-0.0332	-0.2257	0.4191	-0.1212	-0.3447	-0.1418	0.2485	0.0073	0.429	0.0345	-0.0462	0.2931	0.0002	0.3027	114.7006	98.0912	66.0121
29	9.1376	2.3881	-0.4168	7.23	3.0161	1.5005	0.0335	-0.4142	-0.1959	0.3309	-0.0696	0.0601	0.1511	0.0662	0.0361	0.2115	0.0041	0.0252	0.2816	-0.042	0.2338	103.7239	92.0734	49.9027
30	6.4418	-5.1834	-1.7942	6.284	1.3043	2.1116	-0.1221	0.0654	0.0058	0.4953	-0.0105	0.1394	0.1984	-0.2356	0.1326	0.1922	-0.0497	0.0216	0.1311	-0.0193	0.1831	104.4816	87.5646	44.1439
31	6.1689	-0.1898	-4.2472	5.0049	1.073	4.8218	-0.2739	0.0886	-0.5194	0.2545	-0.0304	-0.0171	0.6095	-0.166	0.3044	0.1999	0.0221	-0.0374	0.0586	-0.0364	0.2606	111.5549	81.3876	40.985
32	5.7949	2.8108	-1.1831	3.247	-0.2462	6.8059	-0.1071	-0.02	-0.8066	-0.1598	-0.0238	-0.4195	1.4634	0.0831	0.1308	0.4031	0.1009	0.0132	0.1078	-0.0449	0.4372	116.5404	77.3012	39.0872
33	6.1188	5.041	5.0017	5.1646	1.8175	9.3347	-0.1442	0.1195	0.0945	-0.316	0.1266	0.0956	0.3437	0.0075	0.0176	0.2124	0.0135	-0.0294	0.1655	-0.0967	0.2913	109.3901	84.9872	29.0192
34	1.8145	4.0962	-0.2583	9.3107	0.2062	10.1298	-0.3624	0.0428	-0.0879	-0.8148	0.1057	-0.1718	-0.2288	-0.0783	0.2567	0.2613	0.0429	-0.0181	0.3271	0.0063	0.358	101.7658	87.8677	24.7615
35	1.8691	-0.1715	-1.6932	4.1214	1.5862	7.4861	0.104	-0.0549	-0.1909	0.1602	0.035	-0.1426	0.7839	0.4383	-0.1391	0.2189	0.0071	-0.0439	0.1639	0.0048	0.1198	113.466	110.5883	62.5405
36	3.716	1.5159	1.8947	2.3441	0.2139	1.4206	-0.2581	-0.3278	0.4338	-0.004	0.0147	0.138	-0.3734	-0.0328	0.2434	0.2505	-0.0403	-0.0366	0.228	-0.0141	0.206	109.0294	127.122	60.2688
37	1.339	-0.1101	1.0167	3.1756	-1.7301	5.1013	0.0209	-0.254	0.2871	0.0254	-0.1872	-0.5433	-0.3838	0.7055	0.1662	0.1586	-0.1163	-0.0422	0.5014	-0.0184	0.2434	125.7392	127.3967	66.0248
38	4.4731	2.4143	-1.1968	3.1098	-1.0007	5.3413	0.1154	-0.4981	0.0655	0.3807	-0.1644	0.1636	-0.13	-0.1333	0.049	0.1632	0.0119	-0.0049	0.1502	-0.0522	0.1274	111.3059	124.0702	68.9596
39	3.7772	0.2467	4.3916	2.3122	-2.5106	8.8423	0.0025	0.1876	-0.4004	0.0641	0.0739	-0.3506	-0.0443	0.5263	-0.0764	0.1039	0.0437	0.0096	0.4273	-0.0465	0.2379	122.3237	117.8301	58.7806
40	4.2368	2.3285	-1.7063	2.3748	0.4464	7.2392	-0.1087	0.1429	-0.3868	-0.042	0.1139	-0.2074	0.2245	-0.0098	-0.0052	0.1215	0.039	0.0134	0.1593	-0.0173	0.1655	110.5315	116.1038	56.7767
41	2.0733	0.7709	0.1495	3.5631	-0.1534	7.9274	-0.0116	-0.0025	0.1822	-0.0221	-0.0998	-0.0126	-0.0491	-0.1728	0.1114	0.0858	-0.0012	0.018	0.1337	-0.0182	0.1592	105.3134	114.4107	49.1647
42	6.4226	0.3426	-4.5752	4.6126	-2.7868	9.4526	0.0497	0.7224	0.347	-0.2106	0.096	0.1636	-0.0267	-0.2954	-0.1456	0.148	-0.0132	-0.0447	0.2004	0.0261	0.1873	111.6776	118.3185	27.883
43	8.1341	-5.7249	3.5636	7.785	-6.3947	5.6715	-0.3391	0.1093	0.1269	0.7583	0.369	-0.0702	-0.709	-0.2568	-0.0298	0.3202	-0.022	0.0864	0.3736	-0.0042	0.3151	125.3044	114.366	28.2016
44	8.9984	-1.4221	0.3459	0.556	-0.6444	1.1969	0.1562	0.3338	0.9834	0.1034	0.0088	-0.0878	-0.3585	0.0655	-0.165	0.3603	-0.0315	0.0472	0.3281	0.0174	0.471	124.0971	125.7084	26.6198
45	3.4239	-1.8792	0.565	1.5625	-1.1298	1.379	-0.2132	0.525	0.3428	0.2092	-0.1356	-0.3527	-0.1793	-0.0552	0.3489	0.2756	0.0095	-0.0459	0.4054	-0.0152	0.4677	126.9624	120.9673	32.9773
46	0.1466	-0.6468	-0.5914	4.1155	3.1991	2.6702	0.1223	-0.0355	-0.015	0.3449	-0.034	-0.4486	0.0314	-0.0155	-0.0883	0.4892	-0.0222	-0.1885	0.4754	-0.0208	0.407	116.7575	122.8194	37.8942
47	2.2012	1.007	-1.0652	9.4197	1.4015	2.3587	-0.1337	0.2729	0.2363	-0.2947	0.2155	-0.2911	-0.412	0.2586	-0.0818	0.2498	-0.0369	-0.0303	0.2233	0.0062	0.2345	103.2589	126.0736	50.6106
48	9.5037	2.9724	3.9956	4.6138	0.6955	2.9717	0.1311	0.1659	0.4673	0.093	-0.2481	0.7276	-0.5825	-0.2753	0.117	0.407	0.0981	-0.0068	0.2938	-0.0283	0.1679	101.2376	129.7244	58.0615
49	6.3798	0.8518	2.7839	3.969	-0.9484	7.4891	-0.4701	-0.0238	0.5395	-0.6165	0.3204	0.2965	-0.4546	0.3916	0.1497	0.3261	-0.1805	-0.1192	0.1316	0.022	0.1334	113.3066	136.2513	54.6339
50	8.5149	-0.8069	4.1757	4.7284	-3.6112	6.8973	-0.6335	0.2582	0.8847	0.1654	-0.0416	-0.2864	-0.9806	0.4199	0.6751	0.4108	-0.2265	-0.1818	0.2351	-0.0021	0.2268	118.9934	140.8315	58.2298
51	7.8389	-4.6113	-1.8389	4.9855	-0.4222	2.6595	0.0524	-0.0507	0.2596	0.123	-0.2509	0.3262	-0.4352	-0.1039	0.1985	0.3229	0.0011	-0.0709	0.2668	-0.1535	0.4124	111.3286	134.7347	69.071
52	7.8268	-1.997	3.8116	4.8114	-2.1708	8.1383	0.0022	0.2844	0.4319	-0.1168	0.0484	0.1807	-0.1435	-0.1654	-0.0506	0.14	0.0319	0.0945	0.208	-0.0362	0.1643	79.4155	117.0474	55.1609
53	0.7004	-1.4973	-0.5248	3.8531	2.9285	5.4347	-0.1112	-0.0158	0.3146	0.519	0.1844	-0.6254	0.6334	0.3216	-0.0732	0.2667	0.0676	-0.0705	0.4374	-0.0166	0.2431	90.5127	106.2437	67.0079
54	2.9729	-1.1665	-2.3811	8.3703	1.9408	2.0486	-0.0066	-0.1167	-0.22	0.2321	-0.1822	0.5387	0.0619	0.0172	0.1889	0.2645	-0.0818	-0.0099	0.3898	0.0354	0.2568	71.7198	105.9721	67.7252
55	4.9461	2.1016	-0.571	8.7524	-1.2319	0.3124	-0.1695	-0.4337	0.3729	0.4538	0.0888	0.5006	-0.0647	-0.0366	0.0807	0.2881	0.0212	0.0954	0.4356	-0.0967	0.3287	68.626	114.9073	73.887
56	9.3825	0.2758	-0.4215	5.0361	0.0644	4.1787	0.0612	-0.0002	0.2027	0.3126	-0.0382	-0.0967	-0.3702	-0.1269	-0.023	0.2532	0.0114	-0.0012	0.28	-0.0548	0.1744	84.563	117.0155	71.044
57	9.1793	4.458	3.4151	5.6169	0.1027	3.8643	0.1006	-0.6174	-0.3072	0.3024	-0.0317	-0.564	0.0371	0.2915	-0.0689	0.1986	0.0168	-0.0142	0.2872	-0.0636	0.2079	86.9558	110.8194	66.4823
58	5.7967	-7.1531	-1.6891	8.838	2.1009	0.5993	0.0156	0.0572	-0.5595	-0.0544	-0.1348	0.7341	0.0416	-0.2408	0.1192	0.2256	-0.0827	0.0285	0.4804	-0.0032	0.4465	70.8632	106.5685	57.3327
59	4.2122	-1.5219	-3.1044	2.5579	-2.2203	7.8877	-0.1622	0.2996	-0.176	0.0566	0.0456	0.1486	0.1084	-0.4654	0.1165	0.2738	0.0595	0.0591	0.391	-0.0946	0.4857	72.3977	116.2575	63.621
60	2.571	4.5934	2.5974	8.7238	5.4791	4.0797	-0.1098	-0.0322	0.013	-0.2333	-0.1034	0.1821	-0.0678	-0.1775	0.2132	0.1713	-0.0068	-0.0197	0.215	0.0031	0.1814	79.4931	103.9092	56.4534
61	2.0084	-0.7899	-0.1617	8.7895	2.1911	3.8833	-0.0746	-0.0443	0.079	-0.0124	0.0805	-0.2804	-0.0796	0.1249	-0.0059	0.0503	0.0251	-0.0093	0.226	0.0076	0.1069	85.5281	107.1851	51.6785
62	6.6092	3.8144	3.0572	9.0353	3.3169	1.831	0.1948	0.2128	-0.5668	0.091	-0.0483	-0.1441	0.197	0.1119	-0.1465	0.3212	0.0226	0.0554	0.2745	-0.0045	0.1915	77.3922	84.9759	41.5575
63	3.7969	2.7598	0.4671	4.2024	0.5636	3.3351	-0.1863	-0.0889	-0.3983	0.3759	-0.1957	0.1884	0.0808	-0.887	0.3819	0.3044	0.0047	0.0587	0.4218	-0.0064	0.3298	68.5419	81.4023	48.208
64	1.3836	3.0612	1.6565	6.941	3.5114	2.1807	-0.2093	-0.0956	-0.0009	-0.3411	0.0892	0.0152	-0.5149	-0.3555	0.1201	0.4817	0.1576	-0.0272	0.576	-0.0242	0.2526	74.0384	91.2886	52.4243
65	6.0318	-3.5684	-2.4427	2.1927	0.6643	10.4087	-0.2085	-0.2147	-0.4746	0.1627	0.2228	0.312	0.4173	0.0761	-0.0143	0.3298	0.1029	-0.0175	0.3622	0.04	0.216	87.8396	97.2021	59.9816
66	5.6964	2.9463	-2.933	4.8271	0.2553	2.8217	0.0877	0.0548	-0.0552	0.6247	0.1717	-0.1594	0.6506	0.0605	-0.2594	0.5718	0.0791	-0.1896	0.3165	0.0366	0.2123	85.7634	97.7891	67.5821
67	0.5228	-0.886	1.0653	6.407	-0.5021	3.0756	0.1067	-0.3785	-0.1492	0.7809	0.122	0.5048	0.6115	-0.4045	-0.2287	0.5555	-0.0684	0.0897	0.7822	0.0945	0.2018	75.8403	97.5973	77.1323
68	10.2873	7.1194	2.6402	5.7176	-0.0316	5.0569	0.1257	-0.221	0.2487	0.2582	-0.1759	0.163	-0.3174	-0.0339	0.0502	0.3642	0.0352	-0.0087	0.4075	-0.0695	0.2454	84.4579	110.042	78.4957

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	-1 - 16
2	X-RAY DIFFRACTION	2	A	17 - 34
3	X-RAY DIFFRACTION	3	A	35 - 49
4	X-RAY DIFFRACTION	4	A	50 - 65
5	X-RAY DIFFRACTION	5	A	66 - 78
6	X-RAY DIFFRACTION	6	A	79 - 102
7	X-RAY DIFFRACTION	7	A	103 - 114
8	X-RAY DIFFRACTION	8	A	115 - 130
9	X-RAY DIFFRACTION	9	A	131 - 145
10	X-RAY DIFFRACTION	10	A	146 - 175
11	X-RAY DIFFRACTION	11	A	176 - 186
12	X-RAY DIFFRACTION	12	A	187 - 209
13	X-RAY DIFFRACTION	13	A	210 - 217
14	X-RAY DIFFRACTION	14	A	218 - 226
15	X-RAY DIFFRACTION	15	A	227 - 269
16	X-RAY DIFFRACTION	16	A	270 - 277
17	X-RAY DIFFRACTION	17	A	278 - 283
18	X-RAY DIFFRACTION	18	B	-2 - 3
19	X-RAY DIFFRACTION	19	B	4 - 16
20	X-RAY DIFFRACTION	20	B	17 - 32
21	X-RAY DIFFRACTION	21	B	33 - 42
22	X-RAY DIFFRACTION	22	B	43 - 59
23	X-RAY DIFFRACTION	23	B	60 - 75
24	X-RAY DIFFRACTION	24	B	76 - 86
25	X-RAY DIFFRACTION	25	B	87 - 95
26	X-RAY DIFFRACTION	26	B	96 - 103
27	X-RAY DIFFRACTION	27	B	104 - 114
28	X-RAY DIFFRACTION	28	B	115 - 209
29	X-RAY DIFFRACTION	29	B	210 - 217
30	X-RAY DIFFRACTION	30	B	218 - 238
31	X-RAY DIFFRACTION	31	B	239 - 253
32	X-RAY DIFFRACTION	32	B	254 - 268
33	X-RAY DIFFRACTION	33	B	269 - 278
34	X-RAY DIFFRACTION	34	B	279 - 284
35	X-RAY DIFFRACTION	35	C	-2 - 16
36	X-RAY DIFFRACTION	36	C	17 - 28
37	X-RAY DIFFRACTION	37	C	29 - 41
38	X-RAY DIFFRACTION	38	C	42 - 64
39	X-RAY DIFFRACTION	39	C	65 - 82
40	X-RAY DIFFRACTION	40	C	83 - 103
41	X-RAY DIFFRACTION	41	C	104 - 114
42	X-RAY DIFFRACTION	42	C	115 - 132
43	X-RAY DIFFRACTION	43	C	133 - 152
44	X-RAY DIFFRACTION	44	C	153 - 177
45	X-RAY DIFFRACTION	45	C	178 - 197
46	X-RAY DIFFRACTION	46	C	198 - 210
47	X-RAY DIFFRACTION	47	C	211 - 217
48	X-RAY DIFFRACTION	48	C	218 - 231
49	X-RAY DIFFRACTION	49	C	232 - 251
50	X-RAY DIFFRACTION	50	C	252 - 269
51	X-RAY DIFFRACTION	51	C	270 - 280
52	X-RAY DIFFRACTION	52	D	-2 - 16
53	X-RAY DIFFRACTION	53	D	17 - 24
54	X-RAY DIFFRACTION	54	D	25 - 32
55	X-RAY DIFFRACTION	55	D	33 - 44
56	X-RAY DIFFRACTION	56	D	45 - 55
57	X-RAY DIFFRACTION	57	D	56 - 63
58	X-RAY DIFFRACTION	58	D	64 - 75
59	X-RAY DIFFRACTION	59	D	76 - 84
60	X-RAY DIFFRACTION	60	D	85 - 95
61	X-RAY DIFFRACTION	61	D	96 - 114
62	X-RAY DIFFRACTION	62	D	115 - 130
63	X-RAY DIFFRACTION	63	D	131 - 187
64	X-RAY DIFFRACTION	64	D	199 - 210
65	X-RAY DIFFRACTION	65	D	211 - 217
66	X-RAY DIFFRACTION	66	D	218 - 242
67	X-RAY DIFFRACTION	67	D	243 - 269
68	X-RAY DIFFRACTION	68	D	270 - 283

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