PDB-3rhf: Crystal structure of Polyphosphate Kinase 2 from Arthrobacter aur...

ID or keywords:

Entry

Database: PDB / ID: 3rhf

Title

Crystal structure of Polyphosphate Kinase 2 from Arthrobacter aurescens TC1

Components

Putative polyphosphate kinase 2 family protein

Keywords

TRANSFERASE / PSI-biology / MCSG / Structural Genomics / Midwest Center for Structural Genomics / 3-layer alpha/beta/alpha sandwich with the central 5-stranded

Function / homology

Function and homology information

polyphosphate kinase activity / polyphosphate metabolic process
Similarity search - Function

Biological species

Arthrobacter aurescens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.45 Å

Authors

Nocek, B. / Hatzos-Skintges, C. / Feldmann, B. / Babnigg, G. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: TO BE PUBLISHED
Title: Crystal structure of Polyphosphate Kinase 2 from Arthrobacter aurescens TC1
Authors: Nocek, B. / Hatzos-Skintges, C. / Feldmann, B. / Babnigg, G. / Joachimiak, A.

History

Deposition	Apr 11, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 1, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Oct 9, 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	3rhf.cif.gz	465.7 KB	Display	PDBx/mmCIF format
PDB format	pdb3rhf.ent.gz	387.3 KB	Display	PDB format
PDBx/mmJSON format	3rhf.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3rhf_validation.pdf.gz	517 KB	Display	wwPDB validaton report
Full document	3rhf_full_validation.pdf.gz	534.4 KB	Display
Data in XML	3rhf_validation.xml.gz	55.4 KB	Display
Data in CIF	3rhf_validation.cif.gz	71.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rh/3rhf ftp://data.pdbj.org/pub/pdb/validation_reports/rh/3rhf	HTTPS FTP

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Related structure data

Related structure data	3czp
Similar structure data	6hfl-1 6hff-1 6hfi-1 4mps-d 6hfe-1 6hfr-1 5o3u-2 1xdj-2 2q71-1 6hfd-1 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: apc102159

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1)

Deposited unit

A: Putative polyphosphate kinase 2 family protein

B: Putative polyphosphate kinase 2 family protein

C: Putative polyphosphate kinase 2 family protein

D: Putative polyphosphate kinase 2 family protein

hetero molecules

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

1

A: Putative polyphosphate kinase 2 family protein

C: Putative polyphosphate kinase 2 family protein

hetero molecules

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

2

Idetical with deposited unit
defined by author&software

3

B: Putative polyphosphate kinase 2 family protein

D: Putative polyphosphate kinase 2 family protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	126.353, 126.353, 199.064
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	92
Space group name H-M	P4₁2₁2

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Putative polyphosphate kinase 2 family protein Mass: 32299.553 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Arthrobacter aurescens (bacteria) / Strain: TC1 / Gene: AAur_2811 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21DE3 / References: UniProt: A1R8G0

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Non-polymers , 7 types, 484 molecules

#2: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#3: Chemical	ChemComp-FLC / CITRATE ANION Mass: 189.100 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₅O₇
#4: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: PO₄
#5: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#6: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#7: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 461 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 3.07 Å³/Da / Density % sol: 60 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 4.2 Details: 0.1 M Phosphate Citrate, 40% PEG 300, pH 4.2, VAPOR DIFFUSION, SITTING 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: Apr 5, 2011 / Details: mirror
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. all: 59938 / Num. obs: 59938 / % possible obs: 100 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 6.4 % / B_iso Wilson estimate: 47.6 Å² / R_merge(I) obs: 0.153 / Net I/σ(I): 15
Reflection shell	Resolution: 2.45→2.49 Å / % possible all: 100

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
HKL-3000		phasing
PHENIX		model building
SHELX		model building
ARP/wARP		model building
MLPHARE		phasing
REFMAC	5.5.0109	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing
SHELX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.45→40 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.914 / SU B: 15.068 / SU ML: 0.158 / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R: 0.325 / ESU R Free: 0.239 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.235	3005	5 %	RANDOM
R_work	0.18429	-	-	-
all	0.19	59634	-	-
obs	0.18685	56629	99.5 %	-

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: 27.39 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.64 Å²	0 Å²	0 Å²
2-	-	0.64 Å²	0 Å²
3-	-	-	-1.28 Å²

Refinement step

Cycle: LAST / Resolution: 2.45→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8770	0	193	461	9424

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.022	9130
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	6236
X-RAY DIFFRACTION	r_angle_refined_deg	1.778	1.969	12335
X-RAY DIFFRACTION	r_angle_other_deg	1.11	3	15157
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.246	5	1119
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.84	24.13	414
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.768	15	1512
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.055	15	60
X-RAY DIFFRACTION	r_chiral_restr	0.131	0.2	1328
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	10103
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1829
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	0.809	1.5	5588
X-RAY DIFFRACTION	r_mcbond_other	0.145	1.5	2287
X-RAY DIFFRACTION	r_mcangle_it	1.583	2	8905
X-RAY DIFFRACTION	r_scbond_it	2.755	3	3542
X-RAY DIFFRACTION	r_scangle_it	4.435	4.5	3430
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.449→2.512 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.368	180	-
R_work	0.272	4102	-
obs	-	-	98.41 %

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	2.9461	-6.3007	1.1109	13.2565	0.3473	2.6649	-0.0804	-0.1097	-0.1848	0.3029	0.1388	0.3706	0.0706	-0.3453	-0.0584	0.166	-0.0245	-0.0318	0.2973	-0.0208	0.1956	51.5865	28.7758	82.3215
2	0.6955	-1.6137	0.3814	2.1721	-0.3688	1.6625	0.1245	0.0747	-0.0842	-0.216	-0.0793	0.1991	0.0476	-0.1582	-0.0452	0.2105	-0.0264	-0.0429	0.2819	-0.0196	0.1839	56.3421	28.5678	77.2
3	-0.5981	0.7101	1.8446	-0.3381	-0.4394	10.6058	-0.163	-0.1047	0.3032	0.0488	-0.0954	0.236	-0.2631	-0.2122	0.2584	0.2645	0.0631	-0.0379	0.2615	-0.0304	0.2636	60.2721	36.7389	96.5865
4	0.2886	-1.7698	-0.8768	4.892	0.3497	3.1693	0.0454	-0.0037	-0.0844	0.1165	-0.0934	0.1784	-0.0181	-0.0028	0.048	0.2389	0.0452	-0.0296	0.2971	-0.0081	0.1755	64.5779	29.8197	106.1376
5	0.5033	-0.3955	0.0328	0.9575	-0.4976	0.7383	-0.0099	-0.0492	0.0315	-0.0948	-0.0457	0.0396	0.1084	0.0913	0.0555	0.2572	0.0192	-0.0137	0.2262	-0.01	0.1941	75.7025	23.7193	88.4534
6	2.5789	-1.5085	-2.7245	2.6026	-0.0369	2.5025	-0.2138	-0.1614	0.0452	0.1074	0.2048	-0.0421	0.1059	0.0659	0.009	0.2235	0.0179	-0.0407	0.2376	-0.0176	0.2179	73.0934	23.975	95.844
7	1.271	-0.9551	0.1198	0.3963	0.3546	2.8018	0.0315	0.0099	-0.1683	-0.0545	-0.0841	0.0869	0.2506	0.3501	0.0526	0.3409	0.0767	0.0256	0.2016	0.0172	0.2189	73.8523	9.2868	85.7396
8	0.9353	0.3771	-0.8039	0.6385	-0.9351	3.9149	-0.0154	0.0874	-0.0997	-0.1398	0.015	0.091	0.2405	-0.0694	0.0004	0.2738	0.058	-0.0219	0.2199	-0.05	0.1698	67.5403	22.8341	78.2196
9	4.5271	3.0248	2.6564	7.5197	3.1018	1.5678	0.0259	0.0147	-0.0026	0.0059	0.044	-0.3024	0.0806	0.0545	-0.07	0.3084	0.0562	0.0652	0.2518	-0.0326	0.1099	80.4198	29.4259	67.7789
10	0.5293	-0.3457	-0.2346	0.7862	-0.0981	0.6651	0.0387	0.0726	0.0029	-0.1607	-0.0214	0.0448	0.2254	-0.1218	-0.0173	0.2994	-0.0013	-0.0371	0.2173	-0.0309	0.1977	63.9189	19.2732	78.8952
11	-0.118	0.2923	-0.2012	2.9932	3.447	6.0444	0.0022	0.0057	0.013	0.1999	-0.128	0.1166	0.294	-0.253	0.1258	0.1819	0.0069	-0.0135	0.2643	-0.0129	0.2362	57.8762	34.7074	105.6556
12	5.4138	2.6874	-2.2603	-1.4544	0.1512	5.3151	0.1693	0.0504	0.2809	0.1623	0.0366	0.1618	-0.3023	-0.1541	-0.2059	0.264	0.0401	0.0371	0.2338	-0.0044	0.2249	63.433	53.3041	120.2842
13	18.5612	-7.366	0.9966	3.3661	-0.8095	1.1375	-0.033	0.1872	-0.5678	-0.0879	0.0865	0.0988	0.2623	-0.0938	-0.0535	0.2658	0.0183	0.0193	0.1875	0.0343	0.2028	91.3527	-10.7049	116.9072
14	1.2258	-2.0503	0.8727	1.1807	-1.2191	1.5624	-0.0463	-0.2092	-0.4177	0.1391	0.2586	0.2284	0.1319	-0.1448	-0.2123	0.2601	-0.0184	0.0375	0.2495	0.0553	0.2385	89.2756	-6.9519	125.69
15	1.056	-0.3864	0.7056	0.5306	-1.1328	2.5365	-0.0075	0.0787	0.0094	-0.0486	-0.0554	-0.0219	0.0264	0.1676	0.0629	0.2579	0.0344	0.0141	0.2256	0.0092	0.1935	99.3294	-0.6792	103.3208
16	0.2145	-0.3202	0.0952	0.2887	-0.1287	0.7148	0.0168	-0.02	0.053	0.041	0.0117	-0.0612	-0.0947	-0.041	-0.0285	0.2622	0.0108	0.0237	0.2244	0.0126	0.2219	93.9548	7.7515	113.2983
17	10.0645	-6.4981	-0.9366	3.5775	0.7197	1.1178	-0.0826	-0.1656	0.3059	-0.1186	0.0603	-0.2948	-0.2682	-0.0942	0.0223	0.326	0.0315	0.0207	0.203	0.0551	0.2034	84.0057	19.6923	110.3112
18	3.4681	-1.0369	1.3636	5.3077	-3.3547	0.4161	-0.1211	0.0544	-0.0074	-0.0135	0.057	0.1008	-0.0191	0.0255	0.0641	0.2492	0.0511	-0.0107	0.2325	0.0029	0.2116	76.2743	17.7805	106.7174
19	1.2766	-0.8631	-0.2133	0.7167	-0.0671	0.9099	-0.0138	-0.0271	-0.0703	0.0424	0.0528	0.043	-0.1054	-0.129	-0.039	0.2426	0.0276	0.0229	0.2261	0.0412	0.2089	78.1391	8.5164	110.9455
20	2.246	3.9295	2.3899	7.1313	2.168	3.6399	0.0101	-0.1341	-0.0163	0.1889	-0.0262	0.0197	0.034	-0.0074	0.0161	0.2616	0.0396	0.0546	0.2999	0.024	0.1394	91.8185	9.3409	133.7263
21	4.6843	2.2037	-1.858	4.4644	-2.9736	1.2196	-0.0371	0.1082	-0.1068	-0.0253	-0.0045	0.0202	-0.0491	0.0069	0.0416	0.2525	0.0447	0.0754	0.2775	-0.0684	0.1611	92.1306	18.386	131.2785
22	0.8156	-0.4222	-0.0311	0.6904	-0.1991	0.628	-0.0407	-0.0395	-0.0048	0.0758	0.0962	0.0614	0.0446	-0.0597	-0.0554	0.2362	0.0141	0.018	0.2345	0.0445	0.2134	84.8336	0.4492	119.9276
23	4.8254	1.1783	-7.0015	0.1378	-1.4662	10.4572	-0.246	0.24	-0.2111	-0.0809	0.0837	-0.0345	0.3608	-0.3526	0.1624	0.2671	0.005	0.0197	0.2015	0.0119	0.2237	100.0031	-3.8702	90.8969
24	2.7438	-1.4462	0.7969	4.6899	2.5676	3.6119	-0.2638	0.019	-0.1019	-0.4592	0.4185	-0.2008	-0.1792	0.118	-0.1547	0.2563	-0.0251	0.0418	0.2733	-0.0583	0.194	116.5767	3.2386	78.2434
25	4.6614	-0.9352	2.9424	1.2844	-0.8199	5.8639	0.0468	0.4271	0.1589	-0.3591	-0.1002	-0.2369	-0.3848	0.3755	0.0534	0.307	0.0385	0.0407	0.1882	0.0496	0.1881	80.7796	62.4997	87.7606
26	1.2827	-0.72	-0.2033	1.088	0.2297	1.3516	0.1503	0.1337	0.0995	-0.2373	-0.1258	0.022	-0.2455	-0.2065	-0.0245	0.2173	0.0422	0.0161	0.2006	0.0341	0.1743	76.952	55.9505	89.2043
27	1.1014	-0.336	-0.6586	0.1854	0.3786	1.4686	0.013	0.0607	-0.0064	-0.0534	-0.0333	0.0191	0.0012	-0.0271	0.0203	0.2572	0.0048	0.0048	0.2009	-0.0042	0.2267	82.5912	44.5349	92.0487
28	0.8636	-0.445	0.9257	0.4874	-0.3766	1.4995	0.0334	-0.0109	-0.0779	0.0106	0.0471	0.0317	0.1095	-0.0402	-0.0805	0.2461	0.0065	0.0068	0.2153	-0.0068	0.2233	86.699	36.2758	101.2208
29	0.4695	0.3507	-0.0226	0.3207	0.5266	1.7774	-0.011	0.0384	0.0703	0.1062	-0.0192	0.0483	0.1833	0.0553	0.0302	0.2555	0.0058	-0.0056	0.2137	-0.0139	0.2244	86.7997	43.5212	100.2241
30	4.2587	1.3896	0.8167	4.5413	0.8411	3.1682	0.26	-0.2198	0.2083	0.6407	-0.0794	0.0306	0.1822	-0.1865	-0.1806	0.3414	-0.0348	0.0009	0.1985	-0.0642	0.2135	94.9055	48.3238	115.7189
31	0.631	-0.3817	-0.0278	0.7035	-0.5432	0.9539	0.0787	0.0464	0.0537	-0.0306	-0.011	-0.0963	-0.0891	0.1041	-0.0677	0.2282	-0.0112	-0.001	0.2194	-0.0261	0.2319	95.0334	47.2148	97.5403
32	1.8948	0.8212	-0.2802	0.62	-0.4511	1.1319	0.077	-0.0628	0.1701	0.0366	-0.0278	0.1677	-0.1105	-0.1426	-0.0491	0.2528	0.0322	0.0183	0.2232	0.0005	0.2114	66.7365	53.7697	108.9467
33	1.2455	0.9697	-0.604	0.6482	-0.7302	0.6021	0.027	-0.0284	-0.1126	-0.0608	0.0067	-0.0937	0.0369	0.0012	-0.0337	0.2652	0.0099	-0.0098	0.2096	-0.0273	0.2352	70.5927	48.3995	114.0758
34	6.2826	-1.2347	-6.1033	2.079	-0.0306	5.9149	0.3533	-0.2036	0.2882	0.1027	-0.1371	-0.1199	-0.401	0.1836	-0.2162	0.241	-0.0165	-0.0115	0.2231	-0.0421	0.2237	87.97	56.8386	109.327
35	0.2597	0.0017	0.1055	0.3577	0.5449	1.3192	0.0995	0.1299	0.0798	-0.0932	-0.0227	-0.0689	-0.1016	-0.059	-0.0768	0.2581	0.0162	0.0213	0.2151	0.0293	0.2209	82.6788	52.3887	87.9937
36	-4.1296	3.1289	-3.6311	9.1053	0.0499	4.7192	-0.1632	0.2582	-0.1359	-0.3285	0.5014	-0.0352	0.3393	0.6999	-0.3382	0.3546	0.0417	0.042	0.4365	-0.1834	0.1081	81.9461	27.2183	58.6096
37	2.6641	-1.5004	1.7183	4.7799	-3.3496	6.1498	-0.1027	-0.0366	0.1079	0.5058	0.1693	-0.6276	-0.1636	0.6343	-0.0666	0.1633	0.0345	-0.094	0.3202	-0.0845	0.205	125.7035	21.3869	109.9262
38	1.4906	-0.7156	-0.4371	1.4563	0.1685	1.5981	-0.0899	-0.2504	-0.0267	0.1861	0.1185	-0.1578	0.1826	0.314	-0.0286	0.1711	0.0246	-0.055	0.2342	-0.0264	0.1799	119.2673	16.2872	109.6846
39	0.6447	-0.4943	-0.798	1.2469	0.6363	2.1831	-0.0689	-0.0736	-0.039	0.1378	0.0661	0.0125	0.0689	0.1131	0.0029	0.2092	-0.0038	-0.0032	0.2567	-0.0037	0.1918	106.2291	20.1962	108.2901
40	1.6866	-0.7033	0.8252	1.9183	-1.354	1.2768	0.0051	-0.0254	-0.0122	-0.0651	-0.069	0.1134	-0.0411	-0.1577	0.0638	0.2388	0.0387	-0.0197	0.2383	-0.0352	0.2131	98.0977	27.4487	93.3706
41	0.0902	-0.4295	-0.2504	1.4735	-0.6974	2.1215	0.0294	0.037	-0.0747	-0.0455	-0.0633	-0.0376	0.028	-0.1162	0.0339	0.2082	-0.0131	-0.011	0.2244	-0.0256	0.2334	104.9084	25.8049	99.1505
42	1.0028	-2.8864	1.5132	-1.0482	1.9968	2.6965	0.3126	0.2468	0.1698	-0.1551	-0.2612	-0.2412	-0.3057	-0.1341	-0.0514	0.3795	0.0171	0.1277	0.241	0.012	0.2672	109.1322	34.461	83.3072
43	0.3645	0.2215	0.0202	1.745	0.2952	2.0618	-0.0142	-0.0332	0.0052	0.022	0.0025	0.0572	-0.2991	0.0096	0.0118	0.2319	-0.0075	0.0045	0.2063	-0.0212	0.2164	109.1022	34.0801	101.5739
44	0.2656	0.876	0.3054	3.2198	1.1216	1.271	0.0066	0.0635	-0.0936	-0.0164	0.024	-0.157	0.1342	0.1531	-0.0306	0.1959	0.027	0.0006	0.265	-0.0147	0.2223	117.7657	6.7529	89.5284
45	1.0724	2.3588	-0.3494	5.0611	-0.9493	0.2971	0.1077	-0.0463	-0.0054	0.1187	-0.0043	0.026	-0.0201	0.0608	-0.1035	0.2242	0.0126	0.0341	0.2654	-0.0079	0.212	112.6476	11.8493	85.0935
46	0.565	-0.9135	0.215	1.6521	-0.0726	1.4371	-0.0078	-0.0641	0.0266	0.0116	0.1073	-0.1749	-0.0539	0.231	-0.0995	0.1771	-0.0171	0.0032	0.2497	-0.0317	0.2314	119.2815	22.8238	100.3009
47	5.9436	-1.3227	-7.1841	3.3856	2.8185	9.1429	0.1619	-0.1737	0.0715	0.2949	-0.0046	-0.151	-0.1419	0.2351	-0.1573	0.2665	0.018	-0.0486	0.2252	0.0267	0.1358	108.2859	25.5584	122.714
48	14.7268	8.5112	0.4685	11.0826	-5.1733	4.6747	0.718	-0.9315	0.6569	0.7019	-0.5296	0.7365	-0.213	-0.1132	-0.1884	0.3726	-0.0118	0.1352	0.3489	-0.0604	0.0407	90.8847	18.6809	141.5623

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	4 - 18
2	X-RAY DIFFRACTION	2	A	19 - 52
3	X-RAY DIFFRACTION	3	A	53 - 60
4	X-RAY DIFFRACTION	4	A	61 - 72
5	X-RAY DIFFRACTION	5	A	73 - 122
6	X-RAY DIFFRACTION	6	A	123 - 136
7	X-RAY DIFFRACTION	7	A	137 - 171
8	X-RAY DIFFRACTION	8	A	172 - 196
9	X-RAY DIFFRACTION	9	A	197 - 215
10	X-RAY DIFFRACTION	10	A	216 - 257
11	X-RAY DIFFRACTION	11	A	258 - 277
12	X-RAY DIFFRACTION	12	A	278 - 286
13	X-RAY DIFFRACTION	13	B	6 - 19
14	X-RAY DIFFRACTION	14	B	20 - 41
15	X-RAY DIFFRACTION	15	B	42 - 72
16	X-RAY DIFFRACTION	16	B	73 - 101
17	X-RAY DIFFRACTION	17	B	102 - 113
18	X-RAY DIFFRACTION	18	B	114 - 123
19	X-RAY DIFFRACTION	19	B	124 - 183
20	X-RAY DIFFRACTION	20	B	184 - 199
21	X-RAY DIFFRACTION	21	B	200 - 216
22	X-RAY DIFFRACTION	22	B	217 - 260
23	X-RAY DIFFRACTION	23	B	261 - 277
24	X-RAY DIFFRACTION	24	B	278 - 286
25	X-RAY DIFFRACTION	25	C	6 - 18
26	X-RAY DIFFRACTION	26	C	19 - 63
27	X-RAY DIFFRACTION	27	C	64 - 92
28	X-RAY DIFFRACTION	28	C	93 - 125
29	X-RAY DIFFRACTION	29	C	126 - 145
30	X-RAY DIFFRACTION	30	C	146 - 159
31	X-RAY DIFFRACTION	31	C	160 - 182
32	X-RAY DIFFRACTION	32	C	183 - 202
33	X-RAY DIFFRACTION	33	C	203 - 218
34	X-RAY DIFFRACTION	34	C	219 - 232
35	X-RAY DIFFRACTION	35	C	233 - 273
36	X-RAY DIFFRACTION	36	C	274 - 286
37	X-RAY DIFFRACTION	37	D	6 - 19
38	X-RAY DIFFRACTION	38	D	20 - 63
39	X-RAY DIFFRACTION	39	D	64 - 101
40	X-RAY DIFFRACTION	40	D	102 - 123
41	X-RAY DIFFRACTION	41	D	124 - 145
42	X-RAY DIFFRACTION	42	D	146 - 159
43	X-RAY DIFFRACTION	43	D	160 - 182
44	X-RAY DIFFRACTION	44	D	183 - 201
45	X-RAY DIFFRACTION	45	D	202 - 222
46	X-RAY DIFFRACTION	46	D	223 - 256
47	X-RAY DIFFRACTION	47	D	257 - 274
48	X-RAY DIFFRACTION	48	D	275 - 286

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