PDB-2j4e: THE ITP COMPLEX OF HUMAN INOSINE TRIPHOSPHATASE

ID or keywords:

Entry

Database: PDB / ID: 2j4e

Title

THE ITP COMPLEX OF HUMAN INOSINE TRIPHOSPHATASE

Components

INOSINE TRIPHOSPHATE PYROPHOSPHATASE

Keywords

HYDROLASE / NUCLEOTIDE METABOLISM / ITP / IMP / DISEASE MUTATION / INOSINE TRIPHOSPHATE PYROPHOSPHOHYDROLASE / INOSINE TRIPHOSPHATASE DEFICIENCY

Function / homology

Function and homology information

ITP catabolic process / deoxyribonucleoside triphosphate catabolic process / ITP diphosphatase activity / XTP diphosphatase activity / dITP diphosphatase activity / nucleoside triphosphate catabolic process / nucleotide diphosphatase / nucleoside triphosphate diphosphatase activity / Ribavirin ADME / Purine catabolism ...
Similarity search - Function

Biological species

HOMO SAPIENS (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Stenmark, P. / Kursula, P. / Arrowsmith, C. / Berglund, H. / Busam, R. / Collins, R. / Edwards, A. / Ehn, M. / Flodin, S. / Flores, A. ...

Citation

Journal: J.Biol.Chem. / Year: 2007
Title: Crystal Structure of Human Inosine Triphosphatase: Substrate Binding and Implication of the Inosine Triphosphatase Deficiency Mutation P32T.
Authors: Stenmark, P. / Kursula, P. / Flodin, S. / Graslund, S. / Landry, R. / Nordlund, P. / Schuler, H.

History

Deposition	Aug 29, 2006	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 20, 2006	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Nov 20, 2013	Group: Derived calculations / Source and taxonomy
Revision 1.3	Dec 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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_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_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 700

SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	2j4e_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	2j4e_full_validation.pdf.gz	3 MB	Display
Data in XML	2j4e_validation.xml.gz	57.5 KB	Display
Data in CIF	2j4e_validation.cif.gz	75 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/j4/2j4e ftp://data.pdbj.org/pub/pdb/validation_reports/j4/2j4e	HTTPS FTP

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Related structure data

Related structure data	2carSC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2car-d 2e5x-1 2pwo-2 2dvo-1 2hio-d 1vp2-d 5g5d-d 2zti-1 4rjv-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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

2carSC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#151 - Jul 2012 Hypoxanthine-guanine phosphoribosyltransferase similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #116 - Aug 2009 Sulfotransferases similarity (1) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1)

Deposited unit

A: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

B: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

C: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

D: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

E: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

F: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

G: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

H: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

177 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

B: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

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

2

F: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

G: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

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

3

C: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

H: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

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

4

H: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

C: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

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

5

D: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

E: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

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

6

E: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

D: INOSINE TRIPHOSPHATE PYROPHOSPHATASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	67.998, 75.292, 110.793
Angle α, β, γ (deg.)	85.12, 77.72, 69.19
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	INOSINE TRIPHOSPHATE PYROPHOSPHATASE / INOSINE TRIPHOSPHATASE / ITPASE / ONCOGENE PROTEIN HLC14-06-P Mass: 21612.756 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Plasmid: PET28 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q9BY32, nucleoside-triphosphate diphosphatase

#1: Protein

INOSINE TRIPHOSPHATE PYROPHOSPHATASE / INOSINE TRIPHOSPHATASE / ITPASE / ONCOGENE PROTEIN HLC14-06-P

Mass: 21612.756 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

HOMO SAPIENS (human) / Plasmid: PET28 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q9BY32, nucleoside-triphosphate diphosphatase

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Non-polymers , 5 types, 184 molecules

#2: Chemical	ChemComp-ITT / INOSINE 5'-TRIPHOSPHATE / INOSINE TRIPHOSPHATE Mass: 508.166 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₄O₁₄P₃
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-POP / PYROPHOSPHATE 2- Mass: 175.959 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: H₂O₇P₂
#5: Chemical	ChemComp-IMP / INOSINIC ACID Mass: 348.206 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₄O₈P
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 167 / 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: 3.01 Å³/Da / Density % sol: 58.81 %
Crystal grow	Details: 0.2 M POTASSIUM CHLORIDE, 31 % (W/V) PEG 3350, AND THE PROTEIN WAS ADDED FROM A 50 MG/ML STOCK SOLUTION CONTAINING 10MM ITP AND 20 MM HEPES PH 7.5.

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9781
Detector	Type: MARRESEARCH / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9781 Å / Relative weight: 1
Reflection	Resolution: 2.8→20 Å / Num. obs: 45773 / % possible obs: 97.6 % / Observed criterion σ(I): 0 / Redundancy: 2 % / R_merge(I) obs: 0.11 / Net I/σ(I): 7.9
Reflection shell	Resolution: 2.8→2.95 Å / Redundancy: 2 % / R_merge(I) obs: 0.42 / Mean I/σ(I) obs: 1.8 / % possible all: 97.4

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
MOSFLM		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2CAR

2car

Resolution: 2.8→19.81 Å / Cor.coef. F_o:F_c: 0.92 / Cor.coef. F_o:F_c free: 0.855 / SU B: 30.579 / SU ML: 0.306 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.394 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.265	2461	5.1 %	RANDOM
R_work	0.201	-	-	-
obs	0.204	45773	97.8 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 25.25 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.01 Å²	0.04 Å²	0.03 Å²
2-	-	-0.04 Å²	0.01 Å²
3-	-	-	0.01 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→19.81 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11872	0	257	167	12296

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.022	12410
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	8563
X-RAY DIFFRACTION	r_angle_refined_deg	1.184	2.008	16841
X-RAY DIFFRACTION	r_angle_other_deg	0.824	3.001	20817
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.27	5	1510
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.968	24.589	547
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.042	15	2074
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.635	15	64
X-RAY DIFFRACTION	r_chiral_restr	0.07	0.2	1823
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	13597
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2419
X-RAY DIFFRACTION	r_nbd_refined	0.201	0.2	2496
X-RAY DIFFRACTION	r_nbd_other	0.185	0.2	8512
X-RAY DIFFRACTION	r_nbtor_refined	0.177	0.2	5821
X-RAY DIFFRACTION	r_nbtor_other	0.091	0.2	6563
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.123	0.2	226
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	0.133	0.2	27
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.19	0.2	79
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.149	0.2	7
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	0.403	2	9838
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.514	3	12140
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	0.751	4	5759
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	1.191	5	4701
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.8→2.87 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.403	189	-
R_work	0.336	3295	-
obs	-	-	97.35 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	1.5592	0.2962	-0.0956	1.802	-1.8325	6.662	-0.3445	0.8544	-0.1061	-0.4575	0.2563	-0.1185	0.5195	-0.6755	0.0883	0.4296	-0.1886	0.0858	0.6172	-0.1218	0.3047	39.689	16.917	-40.242
2	1.8827	1.5061	0.5183	3.1653	1.2351	4.2827	-0.205	0.283	-0.0407	-0.2813	0.0032	0.1368	0.3671	-0.3776	0.2019	0.2112	-0.0863	0.0924	0.2065	-0.0417	0.1057	47.231	19.989	-27.475
3	2.8428	4.4712	0.0126	14.0706	3.7475	3.8721	-0.1232	0.4905	-0.2836	-0.2508	0.3288	-0.3472	0.0825	-0.0693	-0.2056	0.313	-0.0588	0.1158	0.3435	-0.0177	0.1336	52.859	22.858	-33.596
4	0.9613	-0.4953	-2.8255	5.0628	1.108	8.3295	-0.0478	0.51	0.2226	-0.1705	0.1929	0.3902	-0.484	-0.3176	-0.1451	0.2493	-0.0831	0.0763	0.2711	-0.0402	0.0887	53.783	32.29	-36.593
5	4.0807	2.1415	6.4713	13.678	1.1171	10.8008	-0.5266	1.0323	-0.628	-0.5394	0.3879	-0.3779	1.2657	0.2871	0.1386	0.4209	-0.1613	0.1644	0.432	-0.129	0.1907	50.916	16.967	-44.651
6	2.9857	0.6902	0.0716	2.5227	-2.5316	2.7493	-0.1087	-0.1656	-0.6493	-0.0095	-0.0482	-0.2036	-0.1357	0.2797	0.1569	0.2307	0.0205	0.0673	0.1283	-0.0998	0.341	37.567	3.362	-3.851
7	2.2896	1.3856	-0.3427	3.5169	-2.2297	1.5783	0.0564	0.1535	-0.2856	0.1278	-0.0752	0.3257	0.387	-0.198	0.0187	0.1859	0.0151	0.0301	0.0882	-0.1054	0.1362	37.778	10.154	-11.693
8	4.4476	3.0379	-1.8115	4.6739	-0.938	1.2535	-0.1446	0.452	-0.3259	-0.0074	0.1635	-0.4141	0.267	-0.0471	-0.019	0.1613	0.0485	-0.0303	0.0557	-0.0478	0.0098	47.055	18.448	-9.955
9	2.5138	2.3722	-0.4375	2.7531	0.4027	2.5097	0.1925	-0.0912	-0.259	0.2506	-0.2362	0.1324	0.3911	0.2814	0.0436	0.1912	0.0699	-0.0618	0.1158	0.0431	0.1177	44.573	16.464	-2.44
10	7.6154	5.4064	-0.6551	4.5266	-0.6466	0.5789	0.0709	-0.5284	-0.1045	0.1235	-0.1424	0.1085	0.0516	-0.0297	0.0715	0.1255	0.0603	-0.0193	0.1233	0.0238	0.1595	42.946	14.99	5.265
11	4.0679	-1.0104	-0.0904	3.6961	1.678	0.7976	0.0267	-0.242	-0.5952	0.0599	-0.2883	-0.5044	0.1756	0.4021	0.2615	0.1059	0.0609	-0.1055	0.3351	0.186	0.2695	56.271	23.584	29.279
12	6.1825	0.994	0.4576	3.4394	1.4625	2.48	0.4312	-0.2666	0.8023	0.382	-0.6729	-0.004	-0.0005	0.3664	0.2416	0.1039	0.0537	-0.0341	0.2998	0.0698	0.1137	45.281	33.933	36.486
13	6.1166	0.7952	-0.9943	0.4831	-0.8899	1.6853	0.1427	-0.6085	-0.2618	0.1847	-0.2409	-0.3117	0.231	0.3624	0.0981	0.133	0.0543	-0.0507	0.2149	0.0026	0.1269	39.683	23.481	34.736
14	7.6676	2.3521	-0.1801	2.8673	-0.1253	0.9015	0.1178	-0.4251	0.247	0.1091	-0.2073	-0.166	-0.1219	0.2335	0.0895	0.1146	0.0527	-0.0454	0.088	0.0264	-0.0774	41.164	29.421	28.802
15	7.2061	3.484	-1.974	2.6831	-0.4804	2.3042	-0.2125	0.1976	-0.2489	-0.1436	-0.0222	-0.2004	0.1618	-0.0955	0.2346	0.1415	0.0738	-0.0442	0.0262	0.0323	0.1314	41.725	19.556	20.412
16	3.3481	0.2002	-0.2297	1.5487	0.4647	1.6371	-0.0094	-0.1971	-0.17	0.1147	-0.0101	0.135	-0.0349	-0.0497	0.0196	0.0162	0.02	-0.0363	0.0328	0.0051	0.1133	36.301	50.785	22.449
17	3.1693	-0.0758	-2.159	1.0047	0.3925	3.0919	0.0513	-0.112	0.0841	0.0239	0.0327	0.0136	-0.2269	0.1177	-0.0839	-0.0215	0.0087	-0.0813	-0.0671	-0.003	0.093	48.317	47.846	13.807
18	3.7746	0.2261	-3.0113	2.108	1.3573	11.8973	-0.2274	-0.0123	-0.1975	0.1104	0.0737	0.049	-0.2574	-0.0714	0.1536	-0.129	0.0605	-0.0525	0.0182	-0.04	0.2049	41.847	44.073	14.786
19	4.0315	2.4787	1.3453	1.5267	0.7262	4.2645	-0.1706	0.5574	-0.0105	-0.2095	0.1946	0.0247	0.1459	0.2117	-0.024	-0.0108	0.0408	-0.0675	0.0575	0.0147	0.0526	37.858	41.9	2.11
20	3.2618	-0.184	-5.0722	0.8036	-1.6163	12.4497	-0.0783	-0.1326	-0.852	0.2515	-0.2175	0.1361	0.4816	-0.0193	0.2957	0.0426	-0.0366	-0.017	0.0464	0.0123	0.1167	31.552	39.286	20.75
21	3.6504	-0.1863	-1.9182	1.401	1.3885	7.4969	0.0033	-0.6691	0.3092	0.2807	0.0543	-0.2279	-0.3681	0.4608	-0.0575	0.1205	0.0008	-0.1514	0.2291	-0.004	0.2091	9.657	59.924	30.334
22	9.4895	5.3026	1.9123	2.9636	0.998	8.3814	0.0778	-0.2183	0.2631	0.1576	-0.2281	-0.3787	-0.2509	0.5145	0.1504	0.1407	0.1522	-0.0916	0.0882	-0.0681	0.2543	-8.263	56.753	23.516
23	1.8537	0.7214	1.3279	2.4336	1.778	4.0153	0.0595	-0.3303	0.0127	0.3231	0.0271	-0.0284	0.0404	-0.1176	-0.0867	-0.0409	0.0333	-0.0436	0.0444	0.0594	0.153	-2.993	55.941	18.097
24	3.215	-0.5847	-0.9724	7.2061	2.7468	4.0161	-0.1304	0.2246	-0.1005	0.0551	-0.1164	-0.253	0.0864	-0.1476	0.2468	-0.0976	0.0389	-0.0879	0.0555	0.0163	0.0362	7.483	52.839	7.795
25	4.4044	-0.7023	-1.8134	4.6116	2.7254	4.8369	0.0972	0.0641	0.2223	-0.2726	-0.1687	-0.2472	-0.4998	-0.225	0.0714	-0.0032	0.0258	-0.1116	0.0352	0.0688	0.1083	12.041	60.309	15.458
26	1.0341	0.2567	-0.1693	3.5297	-1.0104	3.0348	-0.2568	0.1428	0.0063	-0.5509	0.2377	-0.0281	0.0347	-0.2032	0.0191	0.1265	0.0045	-0.0593	0.158	-0.0355	0.1677	18.563	28.018	-12.475
27	1.7707	1.1113	-1.8103	2.6205	-1.6273	7.6282	-0.0311	0.1522	0.0973	-0.1088	0.0001	0.0322	0.0217	-0.1779	0.031	-0.0048	0.0026	-0.0605	-0.0126	-0.0271	0.049	14.547	21.059	4.965
28	2.5684	0.0302	-0.9686	3.0784	0.5245	9.0675	-0.3687	0.3891	-0.1677	-0.2432	-0.1573	0.0957	0.5006	0.1438	0.5259	-0.0778	-0.0783	-0.052	-0.0384	0.0115	0.1834	21.834	25.554	-3.154
29	5.0125	0.4561	-3.2398	2.0403	-0.3135	2.766	0.0461	-0.2436	0.5651	0.2666	-0.1122	0.0971	0.1215	0.0062	0.0661	-0.0163	0.0495	-0.0643	-0.0574	-0.041	0.1287	20.94	33.637	7.941
30	15.0726	0	6.1878	2.9235	-5.1129	11.0676	0.0405	-0.4362	-0.692	-0.4009	-0.4234	-0.5676	-0.0357	0.8837	0.383	0.3023	0.0731	-0.0439	0.1573	0.0258	0.1349	32.5	30.889	-9.555
31	5.8148	-0.2286	0.0211	1.3939	-0.3147	4.768	-0.3669	0.474	0.0816	-0.892	0.2331	0.1431	0.4888	-0.3496	0.1337	0.3548	-0.12	-0.1167	0.1895	-0.0237	0.1379	-0.071	-7.871	-9.071
32	2.7597	1.7822	-0.3831	7.8829	1.8264	3.1866	-0.3272	0.5422	0.009	-0.9612	0.2581	-0.1766	0.1193	-0.0614	0.069	0.2319	-0.0544	-0.0882	0.2587	0.0377	0.1848	3.225	0.248	-10.776
33	3.4019	2.363	1.4634	2.9615	1.5579	5.0559	0.1334	0.02	-0.0299	-0.0249	0.0091	-0.1068	0.022	0.1053	-0.1426	-0.0193	0.0467	-0.0425	-0.0545	0.0429	0.0852	5.087	7.845	7.333
34	4.1539	0.8248	1.9238	1.6716	1.8514	8.5938	-0.2238	0.089	0.2473	0.0513	0.1074	0.0929	-0.1469	-0.2403	0.1165	-0.0574	-0.0047	-0.0607	-0.1279	0.0251	0.1734	-1.057	0.178	7.718
35	1.2084	1.5267	0.8746	2.1173	-0.5407	15.0022	-0.0932	0.5475	-0.0213	-0.3486	0.3208	0.4387	-0.1552	-0.2561	-0.2276	0.057	0.03	-0.0816	0.0368	-0.0161	0.1577	-6.343	-5.89	2.383
36	3.0122	-1.2368	-1.5704	2.5735	3.3145	4.9486	0.2926	-0.6722	0.3465	0.402	-0.0785	-0.0941	-0.3495	0.4317	-0.2142	0.4329	-0.1961	-0.0042	0.5573	-0.0433	0.2123	76.578	38.875	-50.431
37	7.9255	6.2987	3.0156	10.327	7.0415	5.4483	0.4854	-0.301	0.347	0.6793	0.1708	-0.4187	-0.235	0.9791	-0.6563	0.2785	-0.1295	-0.0796	0.525	0.0119	0.0739	81.783	34.117	-54.919
38	3.4299	1.2095	-0.1887	2.1941	1.0083	3.8755	-0.0112	-0.3552	0.2161	-0.0001	-0.2208	0.1595	0.1294	-0.1539	0.232	0.0542	-0.0606	-0.0105	0.1711	0.0345	-0.0007	69.681	25.094	-64.392
39	8.9036	3.078	5.15	4.101	0.9526	5.7012	0.2852	0.0724	-0.4194	0.5242	-0.089	-0.0685	0.3221	0.0753	-0.1961	0.2204	0.0166	0.1118	0.3764	-0.022	-0.0759	68.182	28.204	-55.709
40	4.5845	1.1514	0.7911	2.9275	0.9901	6.0293	0.2075	-0.5581	0.2165	0.3718	-0.1535	0.1081	0.0717	-0.0105	-0.054	0.2535	-0.0948	0.103	0.2706	-0.0361	0.0929	63.154	29.623	-49.987

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 52
2	X-RAY DIFFRACTION	2	A	53 - 122
3	X-RAY DIFFRACTION	3	A	128 - 147
4	X-RAY DIFFRACTION	4	A	148 - 174
5	X-RAY DIFFRACTION	5	A	175 - 190
6	X-RAY DIFFRACTION	6	B	0 - 51
7	X-RAY DIFFRACTION	7	B	52 - 83
8	X-RAY DIFFRACTION	8	B	84 - 126
9	X-RAY DIFFRACTION	9	B	127 - 151
10	X-RAY DIFFRACTION	10	B	152 - 193
11	X-RAY DIFFRACTION	11	C	0 - 45
12	X-RAY DIFFRACTION	12	C	46 - 59
13	X-RAY DIFFRACTION	13	C	60 - 101
14	X-RAY DIFFRACTION	14	C	102 - 132
15	X-RAY DIFFRACTION	15	C	133 - 193
16	X-RAY DIFFRACTION	16	D	0 - 55
17	X-RAY DIFFRACTION	17	D	56 - 122
18	X-RAY DIFFRACTION	18	D	123 - 149
19	X-RAY DIFFRACTION	19	D	150 - 174
20	X-RAY DIFFRACTION	20	D	175 - 194
21	X-RAY DIFFRACTION	21	E	0 - 39
22	X-RAY DIFFRACTION	22	E	40 - 53
23	X-RAY DIFFRACTION	23	E	54 - 132
24	X-RAY DIFFRACTION	24	E	133 - 160
25	X-RAY DIFFRACTION	25	E	161 - 189
26	X-RAY DIFFRACTION	26	F	0 - 63
27	X-RAY DIFFRACTION	27	F	64 - 117
28	X-RAY DIFFRACTION	28	F	118 - 148
29	X-RAY DIFFRACTION	29	F	149 - 179
30	X-RAY DIFFRACTION	30	F	180 - 193
31	X-RAY DIFFRACTION	31	G	0 - 25
32	X-RAY DIFFRACTION	32	G	26 - 66
33	X-RAY DIFFRACTION	33	G	67 - 118
34	X-RAY DIFFRACTION	34	G	119 - 164
35	X-RAY DIFFRACTION	35	G	165 - 190
36	X-RAY DIFFRACTION	36	H	3 - 52
37	X-RAY DIFFRACTION	37	H	53 - 78
38	X-RAY DIFFRACTION	38	H	79 - 122
39	X-RAY DIFFRACTION	39	H	127 - 151
40	X-RAY DIFFRACTION	40	H	152 - 190

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