PDB-3l0z: Crystal structure of a putative Nicotinate-nucleotide-dimethylben...

ID or keywords:

Entry

Database: PDB / ID: 3l0z

Title

Crystal structure of a putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase from Methanocaldococcus jannaschii DSM 2661

Components

putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

Keywords

TRANSFERASE / putative nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase / CobT / MCSG / PSI / Structural Genomics / Protein Structure Initiative / Midwest Center for Structural Genomics

Function / homology

Function and homology information

nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
Similarity search - Function

Biological species

Methanocaldococcus jannaschii (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.65 Å

Authors

Nocek, B. / Hatzos, C. / Clancy, S. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: Crystal structure of a putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase from Methanocaldococcus jannaschii DSM 2661
Authors: Nocek, B. / Hatzos, C. / Clancy, S. / Joachimiak, A.

History

Deposition	Dec 10, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 26, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Refinement description / Version format compliance

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3l0z.cif.gz	198.1 KB	Display	PDBx/mmCIF format
PDB format	pdb3l0z.ent.gz	171.2 KB	Display	PDB format
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Validation report

Summary document	3l0z_validation.pdf.gz	468.1 KB	Display	wwPDB validaton report
Full document	3l0z_full_validation.pdf.gz	498.1 KB	Display
Data in XML	3l0z_validation.xml.gz	38.6 KB	Display
Data in CIF	3l0z_validation.cif.gz	52.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/l0/3l0z ftp://data.pdbj.org/pub/pdb/validation_reports/l0/3l0z	HTTPS FTP

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Related structure data

Similar structure data	7l9i-2 3gka-1 4w88-1 3uzz-1 6d36-2 6hf4-d 4im4-2 6pz7-d 7d17-d 6d3a-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetDB: apc63339

Similar structure data

Other databases

TargetDB: apc63339

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

B: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

C: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

hetero molecules

115 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

hetero molecules

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

2

B: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

hetero molecules

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

3

C: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

hetero molecules

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

4

A: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

hetero molecules

A: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

hetero molecules

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

5

B: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

hetero molecules

C: putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	119.305, 119.305, 170.105
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	152
Space group name H-M	P3₁21

Details

likely monomer

#1: Protein	putative Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase / UPF0284 protein MJ1598 Mass: 38129.320 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methanocaldococcus jannaschii (archaea) Gene: MJ1598 / Plasmid: pMCSG19 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 magic / References: UniProt: Q58993
#2: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: PO₄
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 9 / 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: 3.06 Å³/Da / Density % sol: 59.74 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 4.5 Details: 0.1 M Acetate, 0.8 M NaH2PO4/1.2 K2HPO4, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K

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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: Oct 16, 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: 2.65→40 Å / Num. all: 41130 / Num. obs: 41047 / % possible obs: 99.8 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 7.1 % / B_iso Wilson estimate: 75 Å² / R_merge(I) obs: 0.078 / Net I/σ(I): 35
Reflection shell	Resolution: 2.65→2.7 Å / Redundancy: 7.3 % / R_merge(I) obs: 0.7 / Mean I/σ(I) obs: 3 / Num. unique all: 2003 / % possible all: 100

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
HKL-3000		phasing
DM		model building
SHELX		model building
MLPHARE		phasing
Coot		model building
RESOLVE		model building
REFMAC	5.5.0102	refinement
HKL-3000		data reduction
HKL-3000		data scaling
DM		phasing
SHELX		phasing
RESOLVE		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.65→40 Å / Cor.coef. F_o:F_c: 0.953 / Cor.coef. F_o:F_c free: 0.925 / SU B: 24.435 / SU ML: 0.237 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R: 0.524 / ESU R Free: 0.314 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.26175	2061	5 %	RANDOM
R_work	0.20219	-	-	-
all	0.205	40990	-	-
obs	0.20515	38929	99.36 %	-

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: 30.138 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.66 Å²	1.33 Å²	0 Å²
2-	-	2.66 Å²	0 Å²
3-	-	-	-4 Å²

Refinement step

Cycle: LAST / Resolution: 2.65→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7612	0	35	9	7656

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.022	7752
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	5128
X-RAY DIFFRACTION	r_angle_refined_deg	1.645	1.996	10511
X-RAY DIFFRACTION	r_angle_other_deg	0.973	3	12714
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.749	5	1023
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.744	25.746	268
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.799	15	1346
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.221	15	21
X-RAY DIFFRACTION	r_chiral_restr	0.089	0.2	1264
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	8536
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1365
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	0.724	1.5	5083
X-RAY DIFFRACTION	r_mcbond_other	0.127	1.5	2105
X-RAY DIFFRACTION	r_mcangle_it	1.361	2	8177
X-RAY DIFFRACTION	r_scbond_it	2.021	3	2669
X-RAY DIFFRACTION	r_scangle_it	3.337	4.5	2334
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.65→2.719 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.322	129	-
R_work	0.243	2676	-
obs	-	-	93.91 %

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	18.1815	-1.427	0.7827	0.6237	-1.8267	6.1785	-0.0442	-0.2087	-0.47	-0.1108	0.0405	-0.0134	0.3874	-0.2362	0.0037	0.4354	0.0163	-0.0044	0.4135	0.0526	0.465	-34.5961	81.9658	3.2428
2	9.4277	2.0754	2.9892	6.6699	-3.1791	3.3383	-0.149	0.6766	-0.2941	-0.0039	0.0284	-0.2914	-0.0464	0.3585	0.1206	0.3721	0.0208	0.0294	0.4067	0.0318	0.383	-33.927	78.1258	13.037
3	1.7378	0.3137	0.1673	2.6506	-1.2379	2.3504	-0.0519	0.124	0.2404	-0.2266	-0.0515	-0.0241	-0.1706	-0.0028	0.1033	0.2161	-0.0248	-0.0179	0.2656	-0.0248	0.1689	-50.6872	99.7649	13.0219
4	1.1304	0.1812	0.0821	2.466	-2.0414	2.7415	-0.1255	0.0609	0.0003	-0.1082	0.0582	0.2904	0.0192	-0.2385	0.0673	0.2301	0.0099	-0.0598	0.2478	-0.0098	0.1803	-60.782	95.8721	13.5731
5	6.2541	5.7085	-1.8649	10.4423	-3.8088	6.6663	-0.1663	0.6094	-0.2646	0.0779	0.1298	-0.5371	0.6775	-0.6837	0.0366	0.3232	0.0194	-0.0975	0.3585	0.0632	0.3654	-64.3707	95.1145	6.6916
6	1.0576	-0.1956	-0.1785	0.6719	0.1103	1.8064	-0.0318	0.07	-0.0234	-0.0262	-0.074	0.1083	-0.0665	-0.099	0.1057	0.2056	-0.0146	-0.0275	0.2392	-0.0011	0.1584	-55.3381	89.7796	15.3621
7	1.49	0.5242	-0.6675	1.5646	-0.9024	2.2983	-0.1517	-0.022	0.4338	0.13	0.0068	-0.0897	-0.4032	0.0242	0.1449	0.3082	-0.0098	-0.0666	0.2718	-0.0367	0.2722	-44.9006	105.5875	23.748
8	4.4971	-2.6526	1.843	3.0126	-0.5882	5.9385	-0.0976	-0.0404	-0.0328	0.0757	-0.057	-0.1856	0.3158	0.4315	0.1546	0.1939	-0.0461	0.0061	0.2383	0.0117	0.2215	-43.1202	86.4034	22.7715
9	6.0805	0.1028	-2.8519	0.9022	0.3602	1.7108	-0.088	0.3056	0.2212	-0.2293	0.0583	-0.1398	-0.2359	-0.0182	0.0297	0.3707	-0.0401	-0.0613	0.2646	0.0841	0.3213	-40.7388	105.317	9.7057
10	2.9341	-1.2949	1.4817	1.4649	0.6729	2.7312	0.1288	0.3281	0.3383	-0.4556	-0.1457	-0.254	-0.4813	0.1339	0.0168	0.3939	-0.065	-0.0145	0.3159	0.1242	0.3185	-40.8588	109.3225	2.6116
11	5.3283	0.3616	-0.4524	8.5051	-3.3761	8.9017	0.1055	0.1177	0.3685	-0.4576	-0.2267	-0.645	-0.086	1.0855	0.1213	0.3824	-0.1539	-0.0359	0.4337	0.0322	0.4968	-31.6589	113.3891	17.7675
12	0.5033	-0.1672	0.272	1.1209	-0.1867	0.1729	-0.1254	-0.0307	0.2244	-0.0525	-0.0302	-0.2731	-0.0971	0.0508	0.1556	0.3123	-0.0574	-0.047	0.2808	0.0174	0.2598	-40.1652	102.0155	19.8673
13	1.4276	-0.8115	1.7662	4.0888	-2.741	4.112	-0.154	-0.0574	0.1948	0.0363	0.0285	-0.2398	-0.065	0.0561	0.1255	0.222	0.0225	-0.017	0.2823	0.0063	0.2283	-37.6775	88.6616	18.5363
14	0.2626	0.9621	0.1218	3.8496	2.0064	8.0917	0.0001	-0.043	-0.0751	-0.005	-0.0344	-0.3166	0.2119	0.7194	0.0342	0.2777	-0.0321	-0.0109	0.3309	0.0386	0.2663	-32.3278	98.2777	16.5407
15	1.8734	1.091	-1.1571	2.1357	0.0036	1.0318	-0.0374	-0.0307	0.0185	-0.1421	0.1142	-0.1709	-0.0305	0.1446	-0.0768	0.2575	-0.032	-0.0127	0.4025	0.0664	0.3056	-35.4761	91.9783	6.171
16	2.9564	0.6152	1.3023	2.6452	0.4315	2.596	0.0422	0.3949	-0.1986	-0.3896	0.0818	0.086	0.0529	0.1242	-0.124	0.3053	0.0035	0.0293	0.2887	0.0505	0.1615	-44.6957	86.6575	-0.1962
17	2.6432	-0.1878	-1.9154	0.2078	-0.7821	6.0053	0.1582	0.2729	0.4352	-0.0444	-0.0312	-0.0143	-0.1198	-0.2039	-0.1271	0.3998	-0.0258	-0.0728	0.3452	0.0552	0.3602	-49.8161	92.3525	0.792
18	3.4995	-1.4789	-0.3685	5.114	-3.9226	7.7704	0.1082	-0.0546	-0.2812	-0.3392	-0.2118	-0.0577	0.6049	-0.0492	0.1036	0.228	-0.0012	0.005	0.2032	-0.0005	0.1898	-45.2874	77.8374	8.1567
19	8.2256	-0.8625	-1.775	0.7213	2.7719	11.0464	0.1687	0.2276	-0.0313	0.0616	-0.0903	-0.0057	0.4899	-0.3347	-0.0784	0.648	-0.0091	-0.1369	0.1878	-0.0664	0.1775	-55.0645	77.9231	1.9848
20	29.7164	5.9866	-4.715	8.0332	6.2674	8.4274	0.0424	0.0995	0.4568	0.081	-0.412	0.5527	0.2393	-0.433	0.3696	0.589	0.0851	-0.1308	0.2936	-0.034	0.3444	-62.7672	81.2173	3.0076
21	4.6338	0.3032	0.177	8.3075	7.7525	8.7677	0.2373	0.3961	0.6704	-0.7853	0.0689	0.0605	-0.5353	-0.2334	-0.3061	0.4145	-0.0216	-0.0401	0.301	0.084	0.2451	-56.5127	67.1793	7.4412
22	3.2741	-2.0364	2.2004	11.6588	-7.6931	6.5912	0.0356	0.1855	0.2815	0.3276	-0.4222	-0.4747	-0.2016	0.3095	0.3867	0.289	-0.0387	0.0308	0.2136	-0.0054	0.289	-49.0192	64.519	17.6561
23	1.0295	0.1768	0.4601	1.8397	0.6927	1.0919	0.1315	0.2427	-0.3394	-0.2034	-0.1095	-0.083	0.5013	-0.2092	-0.022	0.4861	-0.0876	0.0698	0.3197	-0.1053	0.2943	-58.3297	37.1546	12.9467
24	1.6227	-0.3207	0.2046	0.0871	-0.133	1.5742	-0.0795	0.081	-0.1737	-0.0768	-0.0342	0.013	0.3883	-0.0479	0.1137	0.4348	-0.0415	0.0732	0.194	-0.0555	0.235	-51.3176	44.0404	15.7427
25	4.1266	-0.2099	2.0889	0.2296	-0.1498	1.7096	-0.0103	-0.0551	-0.2112	0.0474	0.0762	0.2957	0.3504	-0.3128	-0.0659	0.4669	-0.1154	0.0703	0.43	-0.0527	0.4439	-68.7604	45.2201	27.0823
26	1.5985	-0.5767	-2.767	3.3114	-1.1457	6.3078	-0.0897	0.0185	-0.0016	-0.0259	-0.076	-0.1485	0.1367	-0.0203	0.1657	0.2832	-0.0163	0.0314	0.2379	-0.0101	0.2341	-53.3535	55.9712	23.1213
27	10.4114	-8.8649	0.9795	11.8976	-2.0014	0.7744	0.0232	-0.2189	-0.2161	-0.5888	0.063	0.6221	0.3928	-0.4047	-0.0862	0.4035	-0.1883	-0.0711	0.5045	-0.0988	0.3343	-71.9025	47.768	12.9185
28	3.3828	3.9885	-1.1432	5.1592	-1.3378	0.3868	-0.0569	0.0535	0.3884	-0.736	0.1898	0.5013	0.0075	-0.0246	-0.1329	0.9627	-0.2343	-0.0662	0.9856	-0.2437	0.8773	-78.6011	56.7191	10.6034
29	0.2194	1.8542	-0.1836	25.2843	-4.5853	1.1382	0.1849	0.0168	0.059	-0.8266	-0.2676	-0.2805	0.6253	0.0737	0.0828	0.8045	-0.1552	0.0672	0.991	-0.1311	0.8456	-73.5428	45.2292	1.59
30	21.8226	3.8544	1.8994	0.9825	-1.7972	15.6716	0.6733	0.457	0.0853	0.1279	0.094	0.1675	-0.403	-0.0998	-0.7674	0.4911	-0.0577	-0.146	0.2985	-0.0927	0.4704	-80.2637	44.8317	9.1775
31	8.0042	7.9078	9.0864	7.9907	9.3308	11.0681	0.0019	-0.3671	0.6057	-0.4127	-0.4725	0.5706	-0.7877	-0.7486	0.4707	0.9902	-0.009	0.1347	0.8246	-0.0359	0.8555	-85.6013	48.0768	18.5697
32	35.4862	-9.595	0.0628	7.6532	1.1464	14.8542	-0.285	0.1604	0.2379	-0.7995	0.0323	-0.1016	-0.351	-0.7255	0.2527	0.1609	-0.0361	-0.0226	0.2867	0.0008	0.299	-79.0885	53.5809	25.2731
33	0.7599	0.7509	0.51	1.8336	-0.1881	0.907	-0.0419	-0.0808	0.1638	0.068	0.0018	0.3677	0.079	-0.2639	0.0401	0.3393	-0.0977	0.073	0.3331	-0.1133	0.2646	-63.6783	55.2394	22.8071
34	3.4079	0.5174	-0.0534	1.4651	-0.3869	1.6054	0.0002	0.0749	0.1133	-0.2006	-0.0356	0.2454	-0.3309	-0.4356	0.0354	0.3678	-0.0512	-0.0229	0.344	-0.0244	0.2833	-65.1875	60.2141	14.9821
35	17.131	4.5623	-3.3143	2.1694	-1.6368	1.2417	0.0672	0.2347	-0.5429	-0.2213	-0.0733	-0.0233	0.1422	0.043	0.0062	0.3531	0.0337	-0.0363	0.4909	-0.1345	0.2852	-68.3243	56.2959	1.3538
36	0.7046	1.2676	-0.5719	2.3122	-0.9653	1.1008	-0.0151	0.0532	0.1544	-0.1154	0.0355	0.2371	-0.183	-0.2793	-0.0204	0.4291	-0.0218	-0.0181	0.4876	-0.0066	0.352	-62.1331	61.7243	7.0741
37	10.2682	-5.6151	2.0088	26.7729	0.0055	8.7334	0.3237	0.6189	-0.2663	-0.5041	-0.4038	-0.2118	0.4581	0.2033	0.08	0.2058	-0.0261	0.0508	0.2698	-0.1089	0.1489	-47.854	47.5994	-6.2013
38	23.4806	3.4171	-16.886	2.0163	-0.8375	13.8712	0.5766	1.178	0.4243	0.3399	-0.0149	-0.1938	-0.1364	-1.0625	-0.5617	0.3749	-0.0671	0.0211	0.3393	-0.1924	0.2887	-55.0563	47.2269	-5.0038
39	1.2684	-0.5246	0.0693	5.8171	1.8982	2.8568	-0.228	0.411	0.2163	-0.4666	0.055	-0.0813	0.1072	-0.0468	0.173	0.3948	-0.0853	0.0811	0.3435	-0.0463	0.199	-47.9954	53.0932	5.6465
40	24.0828	-16.3948	-6.5696	14.3915	3.9189	16.8977	-0.3676	-0.6704	-1.3082	0.3947	0.4948	0.8351	-0.2124	0.5536	-0.1272	0.3657	-0.1256	0.011	0.1492	-0.0749	0.3282	-43.2268	39.7135	1.7804
41	2.2495	6.4685	-0.7674	21.9789	-7.7842	9.8408	-0.0911	0.2517	0.1822	-0.4262	0.7417	1.0917	0.3027	-0.4549	-0.6507	0.4061	0.0246	0.0394	0.5455	-0.1571	0.5336	-31.4609	54.141	4.9163
42	2.677	0.5829	0.3841	2.2683	0.5079	1.8999	-0.0399	-0.2314	0.0813	-0.0732	-0.0782	-0.019	0.208	0.098	0.1181	0.3061	0.0209	0.0851	0.3158	0.0676	0.1771	-20.1229	60.7319	15.6996
43	4.2957	2.0206	-8.788	0.9511	-4.1327	17.9826	-0.2657	-0.5259	-0.2309	-0.1442	-0.2485	-0.1145	0.5	1.0572	0.5142	0.7767	0.4315	0.0378	1.2616	-0.0649	0.9232	3.9115	55.8987	6.0688
44	0.9746	-0.0841	0.4695	1.0586	-0.128	1.4724	-0.1238	0.2079	0.0138	-0.2681	-0.0152	-0.1432	0.0727	0.4677	0.139	0.1289	-0.01	0.083	0.2397	0.0764	0.1167	-9.521	70.7346	11.0219
45	1.209	-0.0603	-0.1367	1.6288	0.3898	1.4158	-0.1143	-0.0012	-0.2978	-0.0101	0.0227	-0.2603	0.2112	0.4022	0.0917	0.1285	0.0935	0.1007	0.2416	0.0757	0.1663	-8.7485	55.4939	20.542
46	0.3163	1.402	-2.1851	9.8638	-8.3468	16.7444	-0.129	-0.0991	-0.1644	-0.6648	-0.4926	0.0566	0.5546	1.1916	0.6216	0.8067	-0.0141	0.2659	0.918	-0.0864	0.8899	-12.1317	40.1724	8.7321
47	3.4102	0.3817	-1.157	1.1814	-4.5307	23.189	-0.905	0.5778	-0.5592	-0.5887	0.3554	0.294	0.5127	-0.8561	0.5496	1.3976	0.0359	-0.2401	1.0056	0.0849	0.9376	-4.5226	49.0203	-1.104
48	13.1585	-13.004	-7.2911	13.0151	6.5635	6.5908	0.0529	-0.3607	-0.0027	-0.3174	0.3749	0.0887	0.9076	0.1736	-0.4278	0.4872	-0.0644	0.052	0.4552	-0.0778	0.3766	0.4377	43.7587	6.6091
49	19.563	17.0498	-7.9861	39.2362	-6.2921	3.2824	-0.2334	0.4814	-0.3724	-1.399	0.0144	0.6845	0.1152	-0.1989	0.219	0.5608	0.1711	0.1249	0.4377	-0.0739	0.2904	-0.6356	37.9661	16.0708
50	39.0163	18.5318	0.2583	12.0265	10.1715	31.4259	0.8415	-0.721	0.0905	0.623	-0.5849	-0.0881	0.8405	-0.6249	-0.2567	0.3492	0.2061	0.1139	0.2103	0.1104	0.3266	-7.6941	40.7752	22.4982
51	2.7659	0.0344	0.5629	0.3594	-0.6472	1.3469	0.0035	0.1269	-0.524	-0.0845	-0.1277	-0.1004	0.2531	0.2441	0.1242	0.3315	0.081	0.1401	0.3094	0.0581	0.3176	-16.3056	52.8546	18.8186
52	5.654	-2.1158	1.7213	12.1768	5.1483	3.4712	0.8735	-0.386	-0.6433	-0.1918	-0.519	-0.0968	0.3335	-0.4589	-0.3546	0.3524	0.0577	0.0569	0.3447	0.0304	0.3133	-18.4859	43.973	21.699
53	4.1215	2.8422	-2.1194	2.2067	-1.2273	1.3125	0.0526	-0.6643	-0.7959	0.3993	-0.3365	-0.6816	0.3233	0.4462	0.2839	0.621	0.0618	-0.113	0.5898	0.1501	0.4923	-27.6894	46.131	19.6634
54	1.4923	-2.0612	-0.2884	2.8763	0.4048	0.0572	0.2248	0.2593	-0.1184	-0.3676	-0.2431	0.1457	-0.0516	-0.0235	0.0183	0.4453	-0.0877	0.0584	0.5334	-0.0254	0.4137	-22.1	55.8025	5.1312
55	12.7484	0.4458	-9.9829	5.7723	-5.5348	12.4889	-0.6275	-0.0804	-0.6887	-0.8659	-0.2503	-0.391	1.2626	0.297	0.8778	0.3335	-0.0103	0.143	0.3098	-0.1155	0.2814	-16.9212	48.9636	-0.8909
56	2.8575	-1.1001	1.2656	7.3232	-3.5528	4.5983	-0.1337	0.2164	-0.3641	-0.6662	0.2434	0.2859	0.659	-0.0713	-0.1097	0.3461	0.0164	0.1355	0.4099	-0.0836	0.2596	-23.9349	54.0571	3.8035
57	0.2326	-0.8122	0.5929	3.1319	-2.2003	1.572	-0.1069	0.0597	0.1411	-0.1018	-0.1677	-0.3843	-0.0581	0.095	0.2746	0.702	-0.0891	-0.1003	0.4782	0.1601	0.2693	-18.7961	72.5968	-8.086
58	17.2682	-11.7359	13.9082	9.4609	-4.4284	28.8875	0.2843	0.7245	0.5698	-0.2168	-0.7884	-0.4946	0.314	-0.8862	0.5041	0.3128	-0.0415	0.1584	0.4124	-0.1664	0.2901	-15.035	64.6098	-7.0343
59	4.0269	2.0649	-0.5793	2.4489	-1.9177	4.3139	-0.0106	0.4528	-0.0624	-0.2876	0.0187	0.1771	0.0773	0.0794	-0.008	0.1714	0.0296	-0.0105	0.2236	-0.0274	0.1016	-24.6875	67.0312	5.0998
60	5.1955	9.007	-4.4197	22.7878	-1.0063	9.938	0.0159	0.7529	0.3491	-0.4346	0.5342	0.3552	-0.4704	-1.3405	-0.5501	0.2292	-0.0143	-0.0976	0.5444	0.1662	0.3436	-19.1721	78.0378	0.9229

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 8
2	X-RAY DIFFRACTION	2	A	9 - 17
3	X-RAY DIFFRACTION	3	A	18 - 41
4	X-RAY DIFFRACTION	4	A	42 - 62
5	X-RAY DIFFRACTION	5	A	63 - 71
6	X-RAY DIFFRACTION	6	A	72 - 108
7	X-RAY DIFFRACTION	7	A	109 - 138
8	X-RAY DIFFRACTION	8	A	139 - 150
9	X-RAY DIFFRACTION	9	A	151 - 167
10	X-RAY DIFFRACTION	10	A	168 - 195
11	X-RAY DIFFRACTION	11	A	196 - 206
12	X-RAY DIFFRACTION	12	A	207 - 226
13	X-RAY DIFFRACTION	13	A	227 - 241
14	X-RAY DIFFRACTION	14	A	242 - 254
15	X-RAY DIFFRACTION	15	A	255 - 282
16	X-RAY DIFFRACTION	16	A	283 - 307
17	X-RAY DIFFRACTION	17	A	308 - 319
18	X-RAY DIFFRACTION	18	A	320 - 333
19	X-RAY DIFFRACTION	19	A	334 - 339
20	X-RAY DIFFRACTION	20	A	340 - 345
21	X-RAY DIFFRACTION	21	B	1 - 11
22	X-RAY DIFFRACTION	22	B	12 - 21
23	X-RAY DIFFRACTION	23	B	22 - 70
24	X-RAY DIFFRACTION	24	B	71 - 108
25	X-RAY DIFFRACTION	25	B	109 - 139
26	X-RAY DIFFRACTION	26	B	140 - 150
27	X-RAY DIFFRACTION	27	B	151 - 165
28	X-RAY DIFFRACTION	28	B	166 - 171
29	X-RAY DIFFRACTION	29	B	172 - 185
30	X-RAY DIFFRACTION	30	B	186 - 191
31	X-RAY DIFFRACTION	31	B	192 - 201
32	X-RAY DIFFRACTION	32	B	202 - 207
33	X-RAY DIFFRACTION	33	B	208 - 238
34	X-RAY DIFFRACTION	34	B	239 - 272
35	X-RAY DIFFRACTION	35	B	273 - 279
36	X-RAY DIFFRACTION	36	B	280 - 296
37	X-RAY DIFFRACTION	37	B	297 - 305
38	X-RAY DIFFRACTION	38	B	306 - 310
39	X-RAY DIFFRACTION	39	B	311 - 342
40	X-RAY DIFFRACTION	40	B	343 - 346
41	X-RAY DIFFRACTION	41	C	1 - 9
42	X-RAY DIFFRACTION	42	C	10 - 32
43	X-RAY DIFFRACTION	43	C	33 - 38
44	X-RAY DIFFRACTION	44	C	39 - 106
45	X-RAY DIFFRACTION	45	C	107 - 165
46	X-RAY DIFFRACTION	46	C	166 - 171
47	X-RAY DIFFRACTION	47	C	172 - 185
48	X-RAY DIFFRACTION	48	C	186 - 192
49	X-RAY DIFFRACTION	49	C	193 - 201
50	X-RAY DIFFRACTION	50	C	202 - 207
51	X-RAY DIFFRACTION	51	C	208 - 248
52	X-RAY DIFFRACTION	52	C	249 - 254
53	X-RAY DIFFRACTION	53	C	255 - 260
54	X-RAY DIFFRACTION	54	C	261 - 272
55	X-RAY DIFFRACTION	55	C	273 - 279
56	X-RAY DIFFRACTION	56	C	280 - 298
57	X-RAY DIFFRACTION	57	C	299 - 305
58	X-RAY DIFFRACTION	58	C	306 - 311
59	X-RAY DIFFRACTION	59	C	312 - 338
60	X-RAY DIFFRACTION	60	C	339 - 344

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