PDB-5bxi: 1.7 Angstrom Resolution Crystal Structure of Putative Nucleoside ...

ID or keywords:

Entry

Database: PDB / ID: 5bxi

Title

1.7 Angstrom Resolution Crystal Structure of Putative Nucleoside Diphosphate Kinase from Toxoplasma gondii with Tyrosine of Tag Bound to Active Site

Components

Nucleoside diphosphate kinase

Keywords

TRANSFERASE / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / 2-Layer Sandwich / Putative Nucleoside Diphosphate Kinase

Function / homology

Function and homology information

nucleoside-diphosphate kinase / UTP biosynthetic process / CTP biosynthetic process / nucleoside diphosphate kinase activity / GTP biosynthetic process / ATP binding
Similarity search - Function

Biological species

Toxoplasma gondii ME49 (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.7 Å

Authors

Minasov, G. / Ruan, J. / Ngo, H. / Shuvalova, L. / Dubrovska, I. / Flores, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: Front Cell Infect Microbiol / Year: 2018
Title: CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii .
Authors: Lykins, J.D. / Filippova, E.V. / Halavaty, A.S. / Minasov, G. / Zhou, Y. / Dubrovska, I. / Flores, K.J. / Shuvalova, L.A. / Ruan, J. / El Bissati, K. / Dovgin, S. / Roberts, C.W. / Woods, S. ...

History

Deposition	Jun 9, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 24, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jan 27, 2021	Group: Advisory / Data collection ...Advisory / Data collection / Database references / Derived calculations / Source and taxonomy / Structure summary Category: citation / citation_author ...citation / citation_author / entity_src_gen / pdbx_prerelease_seq / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list / pdbx_validate_close_contact / struct_keywords Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _entity_src_gen.pdbx_alt_source_flag / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_assembly_prop.type / _pdbx_struct_assembly_prop.value / _pdbx_struct_oper_list.symmetry_operation / _struct_keywords.text
Revision 1.2	Sep 27, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5bxi.cif.gz	792.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5bxi.ent.gz	660.6 KB	Display	PDB format
PDBx/mmJSON format	5bxi.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bx/5bxi ftp://data.pdbj.org/pub/pdb/validation_reports/bx/5bxi	HTTPS FTP

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Related structure data

Related structure data	4nmlC 4nogC 4nu7C 4o0nSC 4odiC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3l7u-1 6xpw-d 4o0n-2 6k3h-2 6joh-4 3bbc-d 5u2i-d 1s5z-d 6k3h-1 6joh-3 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	TargetTrack: CSGID-IDP92074

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #49 - Jan 2004 Carbonic Anhydrase similarity (1) #59 - Nov 2004 Photosystem II similarity (1)

Deposited unit

A: Nucleoside diphosphate kinase

B: Nucleoside diphosphate kinase

C: Nucleoside diphosphate kinase

D: Nucleoside diphosphate kinase

E: Nucleoside diphosphate kinase

F: Nucleoside diphosphate kinase

G: Nucleoside diphosphate kinase

H: Nucleoside diphosphate kinase

I: Nucleoside diphosphate kinase

J: Nucleoside diphosphate kinase

K: Nucleoside diphosphate kinase

L: Nucleoside diphosphate kinase

hetero molecules

219 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Nucleoside diphosphate kinase

B: Nucleoside diphosphate kinase

C: Nucleoside diphosphate kinase

E: Nucleoside diphosphate kinase

F: Nucleoside diphosphate kinase

G: Nucleoside diphosphate kinase

hetero molecules

defined by author&software
110 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Nucleoside diphosphate kinase

H: Nucleoside diphosphate kinase

I: Nucleoside diphosphate kinase

J: Nucleoside diphosphate kinase

K: Nucleoside diphosphate kinase

L: Nucleoside diphosphate kinase

hetero molecules

defined by author&software
110 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	236.814, 73.400, 122.671
Angle α, β, γ (deg.)	90.00, 116.83, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Nucleoside diphosphate kinase Mass: 18238.816 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Toxoplasma gondii ME49 (eukaryote) / Gene: TGME49_295350 / Plasmid: pMCSG28 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) Strain (production host): BL21(DE3)/pMagic References: UniProt: S8FF85, UniProt: B9Q287*PLUS, nucleoside-diphosphate kinase
#2: Chemical	ChemComp-BCT / BICARBONATE ION Mass: 61.017 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: CHO₃ / Comment: pH buffer*YM
#3: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1854 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.2 Å³/Da / Density % sol: 44 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 6 Details: Protein:7.5 mG/mL, 0.5 M Sodium chloride, 0.01 M Tris-HCL buffer pH 8.3; Screen: PACT (B10), 0.2 M Magnesium chloride, 0.1 M MES pH 6.0, 20% (w/v) PEG 6000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.9789 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 23, 2015
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9789 Å / Relative weight: 1
Reflection	Resolution: 1.7→30 Å / Num. all: 202729 / Num. obs: 202729 / % possible obs: 98.5 % / Observed criterion σ(I): -3 / Redundancy: 4.9 % / B_iso Wilson estimate: 28 Å² / R_merge(I) obs: 0.059 / R_sym value: 0.059 / Net I/σ(I): 22
Reflection shell	Resolution: 1.7→1.73 Å / Redundancy: 4.9 % / R_merge(I) obs: 0.482 / Mean I/σ(I) obs: 3.2 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0073	refinement
HKL-3000		data reduction
HKL-3000		data scaling
BLU-MAX		data collection
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4O0N

4o0n

Resolution: 1.7→29.98 Å / Cor.coef. F_o:F_c: 0.975 / Cor.coef. F_o:F_c free: 0.963 / SU B: 4.144 / SU ML: 0.07 / Cross valid method: THROUGHOUT / ESU R: 0.1 / ESU R Free: 0.1 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1917	10203	5 %	RANDOM
R_work	0.15361	-	-	-
obs	0.15551	192440	98.23 %	-

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: 33.435 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.66 Å²	0 Å²	0.04 Å²
2-	-	1.74 Å²	0 Å²
3-	-	-	-0.74 Å²

Refinement step

Cycle: 1 / Resolution: 1.7→29.98 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14647	0	31	1854	16532

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.019	15712
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	14855
X-RAY DIFFRACTION	r_angle_refined_deg	1.398	1.958	21301
X-RAY DIFFRACTION	r_angle_other_deg	0.79	3	34354
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.858	5	1962
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	24.188	23.461	731
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	10.952	15	2844
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.653	15	137
X-RAY DIFFRACTION	r_chiral_restr	0.092	0.2	2241
X-RAY DIFFRACTION	r_gen_planes_refined	0.022	0.021	17947
X-RAY DIFFRACTION	r_gen_planes_other	0.017	0.02	3626
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.499	1.9	7686
X-RAY DIFFRACTION	r_mcbond_other	1.499	1.9	7685
X-RAY DIFFRACTION	r_mcangle_it	2.218	2.842	9702
X-RAY DIFFRACTION	r_mcangle_other	2.218	2.842	9703
X-RAY DIFFRACTION	r_scbond_it	2.258	2.185	8026
X-RAY DIFFRACTION	r_scbond_other	2.256	2.186	8026
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	3.38	3.169	11600
X-RAY DIFFRACTION	r_long_range_B_refined	6.765	17.44	20233
X-RAY DIFFRACTION	r_long_range_B_other	6.765	17.442	20234
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.7→1.744 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.246	741	-
R_work	0.208	13960	-
obs	-	-	97.04 %

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	1.1607	-0.279	-0.2129	0.6221	-0.0993	1.0648	0.0491	0.043	0.1472	-0.0439	0.0086	-0.0551	-0.1501	0.0205	-0.0577	0.1132	-0.0059	0.0256	0.0041	-0.0018	0.0623	52.7362	4.9694	48.807
2	4.6447	0.5651	-0.0118	1.7846	0.0719	2.2907	0.0075	-0.1682	0.0645	-0.0591	0.1333	0.0483	-0.1685	-0.0663	-0.1408	0.0976	0.0514	0.023	0.0595	-0.0001	0.054	34.7096	8.6767	58.6425
3	0.5615	-0.1315	-0.1682	0.0588	0.0571	0.898	0.0144	0.0116	0.0661	-0.022	-0.0067	-0.0081	-0.1128	-0.0786	-0.0076	0.1076	0.0212	0.0191	0.0139	0.0028	0.048	45.9598	1.8222	48.2705
4	1.0596	-0.392	-1.3776	1.8697	2.7753	4.8679	0.1	0.088	0.1666	-0.2117	0.0119	-0.0318	-0.3431	0.0151	-0.112	0.1578	0.0059	0.0378	0.0655	0.0432	0.1162	61.4617	8.8398	35.0117
5	0.992	-0.0462	-0.2069	0.9424	0.1239	0.962	-0.0183	-0.0547	-0.075	0.0601	-0.0197	0.0048	0.1218	-0.0367	0.0381	0.0715	-0.0058	0.0235	0.0094	-0.0036	0.0255	51.7029	-26.5521	57.3265
6	5.6873	0.0316	0.9806	1.9251	0.7356	5.9313	0.1263	0.4473	-0.4274	0.0031	-0.074	0.1086	0.1391	-0.3191	-0.0523	0.1972	-0.031	0.0346	0.0687	-0.0494	0.1911	45.2481	-42.9364	49.4319
7	0.5833	0.1048	-0.1457	0.5541	0.1124	1.1298	-0.0437	0.0696	-0.0706	-0.0351	0	0.0122	0.0827	-0.1132	0.0437	0.0724	-0.0246	0.0357	0.0195	-0.0175	0.0388	46.5465	-24.7909	53.0321
8	0.5998	0.0555	-0.2996	0.3966	0.1358	1.3864	-0.0249	-0.0201	-0.1003	0.0131	-0.0186	-0.0052	0.1218	-0.0267	0.0435	0.0848	-0.0235	0.0316	0.0198	-0.0155	0.0473	47.5788	-29.0872	52.2595
9	1.9807	-2.9155	1.398	4.4138	-1.6079	2.7041	-0.097	-0.1228	-0.1151	0.1378	0.1544	0.1607	-0.1191	-0.225	-0.0574	0.0855	-0.0009	0.0226	0.078	0.0037	0.0822	46.5938	-9.4499	67.1446
10	0.9417	0.3438	-0.1965	1.8179	0.2453	0.959	-0.0257	0.2086	-0.0227	-0.2118	-0.0068	-0.0162	0.0145	0.0518	0.0324	0.0915	0.0072	0.0287	0.091	-0.015	0.0312	64.8646	-17.0252	27.3044
11	2.1583	0.8663	-0.298	2.7792	-0.313	1.1593	-0.0732	0.2934	0.1204	-0.2387	0.0516	0.0979	-0.031	-0.0625	0.0216	0.127	0.0048	0.0068	0.1153	-0.0093	0.0206	61.0694	-16.0168	25.3546
12	0.8752	-0.174	-0.2213	1.131	0.1447	0.7731	-0.0058	0.2527	-0.0064	-0.1642	0.0087	0.0072	0.0104	-0.0459	-0.0029	0.1205	-0.0052	0.0237	0.1064	-0.0182	0.024	58.5662	-14.5302	25.8644
13	5.2798	1.3374	-2.5439	2.0185	-2.0386	2.3935	-0.1889	0.1234	-0.2023	-0.0333	0.0178	-0.0981	0.0851	-0.0203	0.1711	0.1749	-0.0039	0.0354	0.1322	-0.0455	0.1611	63.3381	-35.6857	38.3346
14	0.8981	0.0394	0.319	1.1153	0.4531	0.7634	0.0533	-0.111	-0.0201	0.1271	-0.0134	0.0793	0.0669	-0.0833	-0.0399	0.1587	0.0027	0.0252	0.0452	0.0226	0.0242	25.6087	-10.9811	25.078
15	4.6291	1.2189	0.9644	1.7089	0.482	2.6659	-0.1677	-0.0213	0.0175	0.072	-0.0292	-0.087	0.0355	-0.0031	0.1968	0.1564	0.0289	0.0022	0.0334	-0.0005	0.066	34.2835	6.3652	31.6587
16	0.907	0.034	0.1575	1.0432	0.1123	0.7342	0.032	-0.025	-0.0046	0.0541	0.0205	-0.0681	0.0258	0.0512	-0.0525	0.1593	0.008	0.0038	0.0385	0.0052	0.021	34.2822	-9.072	22.115
17	3.0702	0.16	-1.179	2.7385	0.6716	3.3355	0.0926	-0.2294	0.2685	0.3878	0.0444	-0.0113	0.0045	0.0231	-0.1371	0.2554	-0.0014	0.019	0.0664	-0.0005	0.0333	26.8399	-9.2796	36.6335
18	0.214	0.034	-0.1564	0.5993	-0.5621	0.6031	0.029	-0.0497	0.0434	0.0773	-0.003	-0.0202	-0.0796	-0.0002	-0.026	0.4031	-0.0354	-0.0482	0.21	0.0489	0.2441	24.1181	-30.8774	31.9195
19	1.0635	-0.1672	-0.0503	0.6869	0.2551	0.5068	0.0274	0.0797	-0.0012	-0.0463	-0.0236	-0.0667	-0.0082	0.1769	-0.0038	0.0754	-0.0033	0.041	0.1162	-0.0006	0.0482	80.3057	-17.5217	35.5843
20	6.9771	0.523	1.6069	1.1504	-0.6724	2.3346	0.2065	-0.0488	-0.2221	0.1204	0.0037	-0.0032	-0.0899	-0.0231	-0.2102	0.0439	0.0101	0.0107	0.0797	-0.0421	0.1199	91.4481	-32.8673	38.4618
21	1.5122	0.4871	0.1744	2.7082	0.1602	0.885	-0.0156	-0.0912	0.0364	-0.0721	-0.0301	-0.0778	-0.0448	0.2235	0.0457	0.0506	-0.0158	0.0506	0.1701	-0.0002	0.0616	83.2177	-13.5967	38.3855
22	0.3348	0.0207	-0.2193	0.8842	-0.4457	1.1492	-0.0277	-0.0526	-0.0303	0.0114	-0.0074	-0.0869	0.0381	0.2685	0.0351	0.0544	0.0045	0.0329	0.1801	0.0036	0.0845	84.5911	-19.822	43.4155
23	0.5141	-1.206	-0.2766	3.3588	1.1987	1.979	0.0647	0.0891	0.1062	-0.2104	-0.0624	-0.1483	-0.2239	0.1328	-0.0023	0.0996	-0.0557	0.072	0.1503	0.0273	0.1344	78.5323	-1.2032	30.3124
24	0.6575	-0.0191	0.3496	1.056	-0.2214	0.9894	-0.0081	-0.0649	-0.1159	0.0414	-0.0561	-0.0706	0.0903	0.0952	0.0643	0.0635	0.0109	0.0175	0.05	0.0208	0.0484	65.7812	-25.1116	65.4544
25	5.6066	2.0364	8.218	8.9538	0.9629	12.5836	0.0431	0.1947	0.2004	0.5044	-0.3169	-0.1388	-0.0458	0.3204	0.2738	0.1167	-0.0186	-0.0574	0.1449	0.0902	0.1663	71.6056	-23.5047	83.1397
26	0.5116	-0.1685	-0.0858	1.178	-0.1367	0.4549	0.0016	-0.1509	-0.0715	0.1094	-0.0807	-0.1525	-0.0074	0.1477	0.0791	0.083	0.0002	-0.011	0.1293	0.0333	0.0509	70.6192	-20.5913	70.3205
27	0.6783	0.283	-2.2483	0.4242	-0.635	9.245	-0.0466	0.0135	-0.1259	0.0256	-0.0907	-0.057	0.2055	0.0523	0.1373	0.1144	0.0147	0.0087	0.1001	0.0096	0.131	64.8862	-38.5177	59.0687
28	6.6534	-1.0505	1.269	2.9164	-0.4039	4.2195	0.0637	-0.1019	-0.3686	0.0113	0.1617	-0.0134	0.2336	-0.0742	-0.2254	0.0732	0.0339	0.0335	0.0804	0.0196	0.1294	76.1185	-34.7821	46.7313
29	0.8104	0.1323	-0.3392	1.1589	-0.1094	1.6916	0.0572	-0.0826	0.2061	0.084	0.0165	-0.0468	-0.2926	0.2167	-0.0738	0.1344	-0.0545	0.0225	0.0536	-0.0323	0.097	67.1988	6.9001	55.3403
30	0.7755	-0.0563	-1.1016	1.2144	-0.7058	3.3057	0.1747	-0.1576	0.2923	0.0536	-0.0507	-0.1848	-0.5117	0.6015	-0.124	0.2894	-0.1663	0.0445	0.2401	-0.045	0.2827	76.4616	16.5393	49.9123
31	2.5271	-0.4882	-3.3587	1.1981	0.9468	4.7833	0.1016	-0.2423	0.1446	0.067	-0.0054	-0.129	-0.2447	0.4061	-0.0961	0.1398	-0.0741	-0.0262	0.1942	-0.0181	0.1413	77.9332	0.8133	58.7547
32	0.8076	-0.3484	-0.6865	1.255	0.371	1.4644	0.0657	-0.0432	0.2204	0.0577	-0.0386	-0.1446	-0.3033	0.279	-0.0272	0.1762	-0.1037	0.005	0.1314	-0.0237	0.1586	74.3195	8.0248	55.0495
33	1.1332	-0.4741	-0.6017	2.7919	-2.0944	2.458	-0.0246	-0.1957	0.0802	0.2487	0.086	-0.0057	-0.2419	0.1338	-0.0614	0.2012	-0.0408	-0.0281	0.1199	-0.0567	0.1008	58.8856	0.8438	69.8177
34	19.7232	-9.397	-31.9812	4.645	14.1926	58.3765	-0.4079	-0.0338	-0.7129	0.0986	-0.0262	0.4551	1.2711	0.365	0.4341	0.0946	0.0484	-0.0214	0.1303	-0.0492	0.1517	62.2187	5.4364	85.1471
35	1.058	-0.0751	-0.0462	1.17	-0.0632	1.1884	0.0444	-0.0737	0.0199	0.0416	-0.0297	0.1702	-0.0701	-0.201	-0.0147	0.142	0.0107	0.023	0.0859	0.0161	0.0678	11.1799	-11.8191	18.2149
36	2.6728	1.6922	-0.6101	7.6076	0.8934	3.4349	-0.017	-0.0758	0.0736	-0.2508	0.0575	0.2889	-0.0629	-0.656	-0.0405	0.0934	-0.007	0.009	0.265	0.0803	0.0859	-5.7995	-21.3256	24.0966
37	1.064	0.3406	0.07	1.9215	-0.4314	1.2377	0.0755	-0.0652	-0.0073	0.0115	-0.0472	0.2308	-0.0099	-0.2428	-0.0283	0.1279	0.0211	0.0264	0.12	0.0069	0.0936	6.9086	-12.9241	16.715
38	0.4271	-0.1548	0.007	1.4309	0.6707	1.0696	0.039	-0.0389	-0.0547	0.0153	-0.0478	0.2879	-0.0035	-0.2911	0.0088	0.1681	0.0102	0.0282	0.1424	0.0204	0.1625	5.4648	-15.6067	15.0772
39	1.5302	0.9102	0.4798	0.7094	-0.8468	8.1373	-0.0033	0.005	0.1017	0.0153	0.0173	0.0812	-0.3536	-0.0844	-0.014	0.1833	0.044	-0.0129	0.0688	0.0319	0.1062	17.9477	4.4202	8.2418
40	0.8854	0.1096	-0.2467	1.3357	0.4788	1.3013	0.0557	0.1514	-0.2161	0.0062	0.0203	0.0475	0.2269	-0.0204	-0.076	0.2253	0.0129	-0.0486	0.0811	-0.0369	0.1521	21.1731	-37.9659	0.1955
41	6.226	0.3298	2.0905	3.9055	-2.1128	4.3881	0.1613	0.3409	-0.0762	-0.2555	0.196	0.3843	0.3644	-0.1563	-0.3573	0.328	0.0136	-0.0809	0.183	-0.1035	0.1541	18.1291	-44.8559	-18.2562
42	0.584	-0.1892	0.115	0.7634	0.0609	1.0806	0.0587	0.1604	-0.1473	-0.1071	-0.021	0.1192	0.1078	-0.0664	-0.0378	0.2206	0.0015	-0.0416	0.1279	-0.0485	0.1378	16.8549	-32.113	-5.5661
43	4.4184	-1.6005	0.1638	4.3763	0.2418	1.9598	0.0899	0.2938	-0.4081	-0.2542	-0.0921	0.2819	0.4095	-0.1509	0.0022	0.3227	-0.0434	-0.0553	0.1142	-0.0745	0.2556	13.8536	-47.1327	-2.003
44	3.2823	-3.7714	-2.4251	4.3467	2.7689	3.2209	-0.1365	-0.0492	-0.4249	0.1896	0.0689	0.4593	0.3037	-0.0988	0.0676	0.2801	-0.0641	-0.0135	0.0848	0.0322	0.2594	14.5688	-38.7903	16.7681
45	1.0719	0.3106	0.2451	1.2432	0.4639	1.8103	-0.0874	0.3124	0.0973	-0.3357	0.0322	0.1265	-0.3273	-0.0201	0.0552	0.3138	0.0126	-0.0307	0.1734	0.0663	0.048	23.4454	-3.5221	-11.9813
46	2.5504	-2.1824	-3.3728	3.3679	3.3975	4.7512	0.0644	0.2195	-0.0129	-0.266	-0.0512	0.1481	-0.2019	-0.3448	-0.0132	0.2678	0.0476	-0.049	0.2026	0.0301	0.0987	12.1879	-10.4379	-8.8668
47	0.2572	0.0439	-0.3801	1.4179	0.0318	1.715	-0.0393	0.1797	0.0526	-0.3248	0.0109	0.1916	-0.245	-0.0235	0.0284	0.342	0.0095	-0.0675	0.2205	0.0603	0.0687	19.7512	-5.0369	-11.9886
48	3.0641	3.08	-0.5677	5.7793	-0.0201	0.4701	-0.1139	0.3168	-0.1806	-0.4099	0.148	-0.087	-0.0683	0.1165	-0.0341	0.2704	0.0111	0.0051	0.2448	-0.0733	0.0648	31.7685	-24.1472	-18.1729
49	0.8747	0.0428	-0.0477	1.5571	0.385	1.1196	0.0461	0.2461	0.0237	-0.2128	0.0279	-0.2087	-0.1646	0.1713	-0.074	0.2189	-0.0264	0.0593	0.1669	0.0221	0.0684	41.6584	-7.5083	-4.7012
50	11.9716	-3.6931	2.4287	11.754	1.612	8.2427	-0.1873	0.4985	0.1395	0.1687	0.1336	-0.8074	-0.1658	0.4788	0.0537	0.0559	0.0007	0.0622	0.2055	0.023	0.2075	60.3731	-14.8843	-11.977
51	1.3287	-0.2435	-0.3433	1.8761	0.9224	2.0425	0.0043	0.2114	-0.0355	-0.203	0.0713	-0.2681	-0.1065	0.2867	-0.0756	0.194	-0.0447	0.0797	0.1731	0.0202	0.0834	45.07	-8.2382	-2.8549
52	0.9659	0.1537	0.0524	2.1308	-0.1126	0.5663	0.0204	0.2224	-0.0062	-0.1649	0.0547	-0.331	-0.039	0.2951	-0.0751	0.202	-0.0238	0.0731	0.2123	-0.0225	0.1328	47.5534	-12.4105	-1.0786
53	1.349	-0.2346	-1.7499	0.3513	-0.2146	7.0565	-0.0213	0.0796	0.1463	-0.0844	0.0638	-0.055	-0.2444	-0.0017	-0.0426	0.1986	-0.0339	0.0161	0.0672	0.0513	0.1003	33.4114	5.4569	4.3973
54	1.2937	-0.1367	-0.1603	1.5614	-0.0705	1.1852	0.0752	0.1363	-0.2844	-0.0048	0.0148	-0.1542	0.2247	0.0704	-0.0901	0.2218	0.0395	-0.0532	0.0539	-0.0404	0.1635	34.9763	-37.7685	8.4084
55	4.4661	2.0329	1.4144	1.382	2.682	10.7437	0.1373	-0.1767	-0.2937	0.1764	0.0431	-0.2526	0.2964	0.5997	-0.1803	0.2554	0.0533	-0.1086	0.0662	0.0353	0.2704	40.3423	-47.4644	25.3258
56	0.9243	-0.0027	-0.1729	1.0737	0.1445	1.3597	0.0798	0.0299	-0.2053	0.1348	0.0271	-0.2012	0.1286	0.1256	-0.1069	0.2224	0.041	-0.0637	0.0471	-0.0037	0.1558	37.9675	-32.9279	15.6986
57	3.8857	0.2328	0.8569	3.0197	-0.9327	3.6748	0.1422	-0.0689	-0.502	0.0397	-0.0755	-0.3376	0.4455	0.253	-0.0667	0.2588	0.0949	-0.0358	0.0588	-0.0483	0.3184	42.1031	-46.5621	7.3806
58	1.692	3.1775	-0.429	6.527	-1.9144	2.5984	-0.0491	0.1173	-0.1137	-0.2143	0.046	-0.1511	0.0501	0.2402	0.0031	0.2153	0.0672	0.0214	0.21	-0.0827	0.1849	41.5398	-31.5019	-9.0833

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 50
2	X-RAY DIFFRACTION	2	A	51 - 68
3	X-RAY DIFFRACTION	3	A	69 - 138
4	X-RAY DIFFRACTION	4	A	139 - 154
5	X-RAY DIFFRACTION	5	B	3 - 50
6	X-RAY DIFFRACTION	6	B	51 - 71
7	X-RAY DIFFRACTION	7	B	72 - 97
8	X-RAY DIFFRACTION	8	B	98 - 142
9	X-RAY DIFFRACTION	9	B	143 - 155
10	X-RAY DIFFRACTION	10	C	4 - 55
11	X-RAY DIFFRACTION	11	C	65 - 91
12	X-RAY DIFFRACTION	12	C	92 - 142
13	X-RAY DIFFRACTION	13	C	143 - 155
14	X-RAY DIFFRACTION	14	D	3 - 50
15	X-RAY DIFFRACTION	15	D	51 - 69
16	X-RAY DIFFRACTION	16	D	70 - 121
17	X-RAY DIFFRACTION	17	D	122 - 140
18	X-RAY DIFFRACTION	18	D	141 - 160
19	X-RAY DIFFRACTION	19	E	3 - 55
20	X-RAY DIFFRACTION	20	E	56 - 71
21	X-RAY DIFFRACTION	21	E	72 - 91
22	X-RAY DIFFRACTION	22	E	92 - 136
23	X-RAY DIFFRACTION	23	E	137 - 155
24	X-RAY DIFFRACTION	24	F	3 - 53
25	X-RAY DIFFRACTION	25	F	54 - 58
26	X-RAY DIFFRACTION	26	F	59 - 138
27	X-RAY DIFFRACTION	27	F	139 - 147
28	X-RAY DIFFRACTION	28	F	148 - 155
29	X-RAY DIFFRACTION	29	G	3 - 51
30	X-RAY DIFFRACTION	30	G	52 - 80
31	X-RAY DIFFRACTION	31	G	81 - 102
32	X-RAY DIFFRACTION	32	G	103 - 138
33	X-RAY DIFFRACTION	33	G	139 - 155
34	X-RAY DIFFRACTION	34	G	159 - 160
35	X-RAY DIFFRACTION	35	H	3 - 51
36	X-RAY DIFFRACTION	36	H	52 - 66
37	X-RAY DIFFRACTION	37	H	67 - 91
38	X-RAY DIFFRACTION	38	H	92 - 142
39	X-RAY DIFFRACTION	39	H	143 - 154
40	X-RAY DIFFRACTION	40	I	4 - 51
41	X-RAY DIFFRACTION	41	I	52 - 69
42	X-RAY DIFFRACTION	42	I	70 - 121
43	X-RAY DIFFRACTION	43	I	122 - 138
44	X-RAY DIFFRACTION	44	I	139 - 155
45	X-RAY DIFFRACTION	45	J	4 - 86
46	X-RAY DIFFRACTION	46	J	87 - 100
47	X-RAY DIFFRACTION	47	J	101 - 140
48	X-RAY DIFFRACTION	48	J	141 - 155
49	X-RAY DIFFRACTION	49	K	3 - 55
50	X-RAY DIFFRACTION	50	K	56 - 66
51	X-RAY DIFFRACTION	51	K	67 - 91
52	X-RAY DIFFRACTION	52	K	92 - 138
53	X-RAY DIFFRACTION	53	K	139 - 154
54	X-RAY DIFFRACTION	54	L	3 - 51
55	X-RAY DIFFRACTION	55	L	52 - 67
56	X-RAY DIFFRACTION	56	L	68 - 121
57	X-RAY DIFFRACTION	57	L	122 - 141
58	X-RAY DIFFRACTION	58	L	142 - 154

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