PDB-5u2i: Crystal structure of a nucleoside diphosphate kinase from Naegler...

ID or keywords:

Entry

Database: PDB / ID: 5u2i

Title

Crystal structure of a nucleoside diphosphate kinase from Naegleria fowleri

Components

Nucleoside diphosphate kinase

Keywords

TRANSFERASE / SSGCID / Naegleria fowleri / nucloside diphosphate kinase / potential drug target / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

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

Biological species

Naegleria fowleri (brain-eating amoeba)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.4 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: to be published
Title: Crystal structure of a nucleoside diphosphate kinase from Naegleria fowleri
Authors: Conrady, D.G. / Yano, J.K. / Lorimer, D. / Edwards, T.E.

History

Deposition	Nov 30, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 25, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 4, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _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.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_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.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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.ptnr1_symmetry / _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_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5u2i.cif.gz	406.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5u2i.ent.gz	328.7 KB	Display	PDB format
PDBx/mmJSON format	5u2i.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5u2i_validation.pdf.gz	475.2 KB	Display	wwPDB validaton report
Full document	5u2i_full_validation.pdf.gz	477.3 KB	Display
Data in XML	5u2i_validation.xml.gz	50.6 KB	Display
Data in CIF	5u2i_validation.cif.gz	77.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u2/5u2i ftp://data.pdbj.org/pub/pdb/validation_reports/u2/5u2i	HTTPS FTP

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Related structure data

Related structure data	3vvtS S: Starting model for refinement
Similar structure data	5iom-2 6joh-4 5iol-1 6k3h-2 6joh-3 6k3h-1 3q83-d 3l7u-1 6xpw-d 6joh-2 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: SSGCID-NafoA.00438.a

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Links

PDB pages	PDBj / wwPDB / NCBI

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

hetero molecules

107 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	67.900, 110.380, 68.140
Angle α, β, γ (deg.)	90.000, 118.550, 90.000
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Nucleoside diphosphate kinase Mass: 17678.199 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Naegleria fowleri (brain-eating amoeba) Strain: ATCC 30863 / Gene: NF0036070 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A0A1S4NYF9*PLUS
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: CH₂O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1473 / Source method: isolated from a natural source / Formula: H₂O
Source details	there is no sequence reference for N. fowleri in UniProt. AmoebaDB database provides a sequence ...there is no sequence reference for N. fowleri in UniProt. AmoebaDB database provides a sequence reference for N. fowleri: http://amoebadb.org/amoeba/app/record/gene/NF0036070

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.24 Å³/Da / Density % sol: 45.07 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: Rigaku Reagents MCSG1 screen g10: 0.1M Mg Formate, 15% PEG3350; NafoA.00438.a.B1.PS38003 at 17.9 mg/mL. Tray 283886 g10, puck fhx0-10; cryoprotected in 20% ethylene glycol

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Oct 12, 2016 / Details: Beryllium Lenses

Radiation

Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 1.4→40.5916 Å / Num. obs: 172534 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Redundancy: 4.16 % / B_iso Wilson estimate: 8.2 Å² / CC_1/2: 0.988 / R_merge(I) obs: 0.113 / Net I/σ(I): 9.08

Reflection shell

Resolution (Å)	Highest resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	CC_1/2	Diffraction-ID	% possible all
1.4-1.44		0.405	3.37	0.864	1	99.8
1.44-1.48		0.348	4.19	0.897	1	99.7
1.48-1.52		0.286	4.99	0.925	1	99.8
1.52-1.57		0.244	5.75	0.939	1	99.8
1.57-1.62		0.214	6.35	0.953	1	99.7
1.62-1.67		0.187	7.13	0.958	1	99.8
1.67-1.74		0.171	7.78	0.964	1	99.7
1.74-1.81		0.153	8.51	0.97	1	99.8
1.81-1.89		0.132	9.55	0.977	1	99.6
1.89-1.98		0.119	10.64	0.978	1	99.7
1.98-2.09		0.105	11.73	0.981	1	99.6
2.09-2.21		0.099	12.32	0.983	1	99.7
2.21-2.37		0.098	12.8	0.982	1	99.3
2.37-2.56		0.095	13.28	0.982	1	99.4
2.56-2.8		0.092	13.98	0.98	1	99.4
2.8-3.13		0.09	14.58	0.983	1	99.2
3.13-3.61		0.091	15.14	0.979	1	99.3
3.61-4.43		0.091	15.46	0.982	1	99.1
4.43-6.26		0.093	15.49	0.98	1	98.8
	6.26	0.09	15.34	0.98	1	98.4

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHENIX		refinement
PDB_EXTRACT	3.2	data extraction
XDS		data reduction
MoRDa		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3VVT

3vvt

Resolution: 1.4→40.575 Å / SU ML: 0.13 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 14.41

	R_factor	Num. reflection	% reflection
R_free	0.1689	2194	1.27 %
R_work	0.1406	-	-
obs	0.141	172502	99.8 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso max: 63.06 Å² / B_iso mean: 12.2957 Å² / B_iso min: 3.53 Å²

Refinement step

Cycle: final / Resolution: 1.4→40.575 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7056	0	68	1523	8647
B_iso mean	-	-	24.47	23.63	-
Num. residues	-	-	-	-	911

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	7711
X-RAY DIFFRACTION	f_angle_d	1.11	10529
X-RAY DIFFRACTION	f_chiral_restr	0.094	1171
X-RAY DIFFRACTION	f_plane_restr	0.008	1371
X-RAY DIFFRACTION	f_dihedral_angle_d	17.17	2909

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 16

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.4-1.4304	0.2197	172	0.1971	10557	10729	100
1.4304-1.4637	0.2083	150	0.1724	10613	10763	100
1.4637-1.5003	0.1875	156	0.1583	10602	10758	100
1.5003-1.5408	0.1805	140	0.1468	10673	10813	100
1.5408-1.5862	0.1884	168	0.1425	10588	10756	100
1.5862-1.6374	0.1602	131	0.1364	10597	10728	100
1.6374-1.6959	0.1681	165	0.1346	10668	10833	100
1.6959-1.7638	0.1994	119	0.1382	10612	10731	100
1.7638-1.8441	0.1764	148	0.1387	10673	10821	100
1.8441-1.9413	0.1691	139	0.1371	10631	10770	100
1.9413-2.0629	0.1659	85	0.1358	10723	10808	100
2.0629-2.2222	0.1598	152	0.1337	10569	10721	100
2.2222-2.4458	0.1669	134	0.1377	10668	10802	100
2.4458-2.7997	0.1556	133	0.1455	10633	10766	100
2.7997-3.527	0.1911	97	0.1334	10715	10812	100
3.527-40.5916	0.1234	105	0.1362	10786	10891	99

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	3.0589	0.2428	0.608	4.5805	1.2196	2.3253	0.0444	0.2184	-0.2407	-0.2492	-0.0793	0.0978	0.2043	-0.1288	0.0356	0.0993	-0.0236	-0.0181	0.0615	0.0035	0.0844	-0.0777	-3.5018	7.9259
2	0.3239	-0.1914	-0.0802	0.5992	0.1906	0.9095	0.0295	-0.0492	-0.106	0.0264	-0.0008	0.0689	0.0687	-0.1214	-0.024	0.0474	-0.0113	-0.0084	0.0719	0.0121	0.0697	-0.3066	4.6233	15.9893
3	1.7494	1.2239	-0.5433	6.8099	-1.3895	7.1722	-0.1151	-0.2503	-0.4077	0.3955	0.0534	0.0403	0.9071	-0.2567	0.1121	0.2488	-0.0499	0.0175	0.1558	0.0614	0.2584	-7.4564	-10.6909	27.5116
4	1.1113	1.8377	-1.1376	6.9015	-2.4714	3.0864	0.1034	-0.18	-0.2004	0.5846	0.0517	0.2913	-0.0567	-0.1614	-0.134	0.113	-0.0302	0.0047	0.155	0.0497	0.1311	-7.7508	0.8127	28.1198
5	0.5515	0.1734	0.5466	1.5168	-0.4998	2.6633	0.1567	0.0903	-0.0657	-0.1623	-0.0733	-0.0292	-0.0197	-0.1535	-0.1029	0.0497	-0.0296	-0.0105	0.0691	-0.0027	0.0742	0.808	0.1988	8.5874
6	0.8388	0.4554	1.9151	0.4139	1.0792	7.619	0.0967	-0.0752	-0.1304	0.0279	-0.0259	-0.0259	0.4432	-0.0595	-0.0653	0.0982	-0.0094	-0.0139	0.0592	0.0204	0.1159	8.9474	-5.9931	18.4275
7	1.6277	0.4574	0.1399	0.8291	0.6165	1.3305	-0.0056	-0.1334	-0.1203	0.0201	0.0015	0.0616	0.1336	-0.0416	0.0101	0.0745	-0.0147	-0.0121	0.0552	0.0267	0.088	7.4825	-1.1435	22.9627
8	5.3785	-2.1607	-0.962	6.3088	0.5192	0.7179	0.0691	0.0429	-0.3173	-0.0953	-0.0312	0.2067	0.1945	-0.2139	0.0049	0.1078	-0.0624	-0.0257	0.1313	0.0201	0.1079	-7.2901	-6.7097	12.1172
9	4.4535	-0.2304	-1.7025	0.6105	-0.242	3.1262	0.0308	0.3321	-0.1824	-0.0101	-0.0369	0.0529	0.056	-0.2364	0.0384	0.0843	-0.0279	-0.0272	0.0732	-0.0286	0.083	1.0893	2.2651	-1.3505
10	3.2932	-0.2102	0.302	2.974	-0.6416	0.7208	0.0466	-0.1562	0.1129	0.2068	-0.0505	0.1361	-0.1178	-0.1851	0.0143	0.0436	0.0024	0.0029	0.0723	0.006	0.0535	-5.043	24.5511	15.1969
11	0.2321	0.0013	0.1482	0.4363	0.9559	2.5799	0.011	0.0107	-0.0024	0.0065	0.0013	0.005	0.0198	-0.0246	-0.0171	0.0357	0.0006	-0.0025	0.0481	0.0065	0.0467	2.5675	16.2089	9.9546
12	1.8947	1.2096	-0.7417	3.8866	-2.9018	2.6207	0.1548	0.1327	0.1862	0.2337	-0.0062	0.2711	-0.1788	0.011	-0.1494	0.0664	0.0039	0.0114	0.1125	-0.0061	0.0687	-9.128	23.5629	-5.77
13	0.8365	-0.0531	-0.0923	1.3399	0.5809	1.5604	0.036	-0.0131	0.0198	0.1217	0.0044	-0.0106	0.1306	-0.0111	-0.0379	0.0323	0.0098	0.0021	0.0793	0.0053	0.0428	-3.1526	19.6371	10.7891
14	4.3412	-0.6984	-4.5701	0.1139	0.7046	8.2153	0.1956	0.1504	0.1635	-0.0473	-0.0854	-0.0021	-0.4837	-0.079	-0.1303	0.0743	0.0047	-0.0001	0.0614	0.0148	0.0765	5.708	29.6397	6.5151
15	1.9069	0.1147	-1.1177	0.8285	0.5383	1.4085	0.0328	0.1325	0.0576	-0.0744	-0.011	0.0297	-0.1142	-0.0604	-0.0212	0.0526	0.0097	-0.005	0.0608	0.0169	0.0517	6.6871	24.7829	2.0022
16	6.321	4.6315	2.9784	6.6897	2.3045	2.1443	-0.0037	0.0019	0.3306	-0.0153	-0.1234	0.1725	-0.031	-0.1917	0.1274	0.052	0.0079	0.0141	0.1037	0.0181	0.0712	-11.3012	25.8101	8.4408
17	5.2248	-0.1635	3.8491	0.3934	-0.9178	4.4567	0.0208	-0.2054	-0.0023	0.0116	0.0184	0.0621	0.0157	-0.2937	-0.0041	0.053	0.0068	0.004	0.1178	0.0058	0.0658	-11.0668	15.8328	18.8351
18	4.4846	1.0424	2.4205	3.6572	-2.1666	3.797	-0.0881	-0.2508	-0.0012	-0.0156	0.0468	0.0102	-0.1657	-0.1718	0.0448	0.0693	0.0232	0.0114	0.132	-0.0019	0.0477	2.7598	23.5093	30.7664
19	2.8838	-0.1395	0.2446	3.7464	0.004	2.0645	0.0381	-0.0286	0.1444	-0.035	-0.0365	-0.1847	-0.1298	0.2957	0.0123	0.0557	-0.0128	0.0016	0.0614	-0.0054	0.0331	30.085	30.9091	28.6651
20	2.5787	0.4994	-1.1143	0.1064	-0.2982	1.1822	-0.0005	-0.0012	0.0348	0.0151	0.0013	-0.0014	-0.0237	-0.0418	-0.0001	0.0491	0.0014	0.0024	0.0305	-0.0009	0.041	21.936	21.5231	27.5436
21	2.6842	-1.0581	-0.7045	8.0672	-1.9463	3.7757	-0.0057	-0.0863	0.1769	0.0753	-0.0552	-0.051	-0.065	0.0981	0.0725	0.0538	-0.005	0.015	0.0943	-0.0166	0.0614	18.1376	30.9799	44.4574
22	7.7993	-2.6873	-0.1935	5.0104	0.3853	1.7755	0.1611	0.2402	1.1299	0.0238	-0.1013	-0.1405	-0.4282	-0.1785	-0.0544	0.1528	0.025	0.013	0.1208	0.0328	0.2733	12.6551	40.9908	39.8898
23	3.8707	-0.1901	-2.114	0.9188	0.0828	2.0436	-0.0677	-0.0551	0.0057	0.0274	0.0149	0.0753	-0.0337	-0.0187	0.05	0.0539	-0.0021	-0.0094	0.0713	-0.0067	0.0297	16.5263	28.302	37.358
24	2.0113	1.5513	-0.1463	1.5941	-0.2716	0.6227	-0.0191	0.0659	0.1042	-0.1226	0.0078	0.0246	-0.1221	0.013	-0.0127	0.0748	-0.0061	0.01	0.0587	-0.0024	0.0464	25.1998	32.7499	21.8301
25	1.8508	0.3963	0.1836	0.3622	0.2224	1.5666	0.0014	-0.0147	0.1794	0.0427	-0.0359	0.0453	-0.1263	-0.1383	0.041	0.0704	0.0189	0.004	0.0497	-0.006	0.0724	12.0117	31.0457	24.0749
26	2.701	-0.0645	-0.0395	7.0893	-2.5031	5.8129	-0.0336	-0.1606	0.1308	0.0127	-0.0364	-0.125	-0.3635	0.1732	0.0464	0.0726	-0.0131	0.0021	0.0855	-0.0329	0.0543	27.4494	35.5755	36.1859
27	2.039	-0.4485	-1.9934	0.4505	-0.0645	3.5717	0.005	-0.1798	0.032	0.0489	0.0232	-0.0284	-0.0301	0.2624	-0.0337	0.0513	-0.0233	-0.0049	0.0681	-0.0182	0.0769	37.5884	24.216	27.288
28	0.6373	0.4488	-1.029	2.8261	-0.2913	1.7434	-0.01	0.2777	0.0265	-0.1837	-0.05	0.0973	-0.0352	0.0089	0.0311	0.043	0.0077	0.005	0.0724	-0.0054	0.0403	24.9874	23.4524	-8.2849
29	2.3249	0.0602	1.2055	0.0506	-0.1129	1.1505	0.0082	-0.0407	-0.0227	-0.0055	0.0021	0.0076	-0.0103	-0.0088	-0.0128	0.0428	0.0045	0.0038	0.0318	-0.0004	0.0458	28.1432	17.4132	2.1624
30	0.4833	0.1295	0.4076	2.3106	0.0444	1.0485	0.0158	0.0375	0.0481	0.0135	-0.016	-0.0457	-0.0934	0.057	-0.0005	0.0505	-0.0067	0.0172	0.0841	0.0183	0.0734	43.8747	29.6456	-1.9376
31	4.6395	-0.1373	1.3158	1.1572	-0.0315	0.7772	0.0595	-0.1039	-0.0225	-0.014	-0.0097	-0.029	0.0096	-0.0799	-0.0865	0.0367	0.0032	0.0039	0.0793	0.0055	0.0474	30.6831	18.5591	-3.4212
32	4.0676	1.19	3.7241	4.0496	1.5505	5.2965	-0.046	0.0975	0.1222	-0.0067	-0.005	0.0807	-0.1735	0.02	0.0424	0.0311	0.0018	0.0157	0.0616	0.0058	0.0496	21.703	28.5968	-2.1681
33	1.4432	-0.0431	0.153	0.1353	0.2971	2.0162	0.0217	-0.039	0.1005	-0.0093	-0.0187	-0.0037	-0.0804	0.0348	-0.0043	0.0533	-0.0061	0.0101	0.0331	0.002	0.0609	29.4705	29.5496	8.2118
34	6.9776	-1.9861	-0.8017	5.9867	1.3191	2.6819	0.09	0.3578	0.1771	-0.2506	-0.0402	-0.1218	-0.1147	-0.067	-0.0275	0.0457	-0.0068	0.016	0.0878	0.0071	0.042	32.9773	27.2343	-11.283
35	4.4655	0.4406	-0.5835	0.5574	0.3336	0.5014	-0.0098	0.2968	-0.0258	-0.0603	0.0059	-0.0012	0.0142	-0.078	-0.0145	0.0693	-0.0026	-0.0109	0.1098	0.0132	0.0422	19.4696	15.219	-11.322
36	2.8529	-0.395	-0.0852	2.975	-0.8939	2.9603	-0.017	-0.1316	-0.0218	0.1026	-0.031	-0.3203	0.0194	0.3224	0.0294	0.0627	0.0209	-0.0196	0.0752	-0.0226	0.1	38.0728	0.1832	4.8303
37	1.546	-0.0371	1.0138	0.0109	0.0476	2.171	0.0125	-0.0153	-0.0677	-0.0081	-0.0074	-0.0048	0.0368	-0.044	-0.0028	0.0546	0.007	-0.0034	0.0306	-0.0061	0.064	27.5073	6.8475	2.5441
38	2.1332	0.1164	1.1802	6.1155	-0.9094	1.6275	0.0128	0.2531	-0.1308	-0.4673	-0.0207	-0.1954	0.1168	0.1412	0.0128	0.1132	0.0184	0.0139	0.0982	-0.0326	0.0729	31.8625	-3.6791	-13.5924
39	1.3522	0.6557	0.459	7.084	-1.2363	0.939	0.056	0.0159	-0.1046	-0.1589	-0.0641	0.2032	0.087	-0.0117	0.0048	0.1011	0.0253	0.0011	0.0952	-0.0417	0.0858	25.5992	-10.5338	-10.9069
40	1.3003	-0.2083	0.2864	0.924	-0.3128	1.5792	0.0241	0.0542	0.026	-0.0966	-0.0154	0.036	0.0305	0.0784	-0.0413	0.0668	0.0184	-0.0145	0.0618	-0.0191	0.07	30.5066	4.3674	-3.2082
41	7.5163	1.3954	1.0172	1.9565	0.1264	0.9562	0.0985	-0.1404	-0.2435	0.0922	-0.0547	-0.0737	0.1621	0.0459	-0.0436	0.0905	0.0159	-0.0149	0.0531	-0.0073	0.0805	32.51	-3.7349	10.5142
42	1.5686	0.1363	-0.0826	0.1754	-0.0533	1.5787	0.0433	0.043	-0.2374	-0.0901	-0.0351	-0.0865	0.2111	-0.1076	0.0067	0.1082	0.0029	-0.0101	0.0589	-0.0172	0.106	18.5251	-4.8139	7.5656
43	1.9021	-0.1868	-0.2265	0.0783	-0.1424	0.8448	0.0574	0.1983	-0.1533	-0.0571	-0.0464	-0.0425	0.1032	-0.0113	0.0079	0.092	0.0119	-0.0113	0.0576	-0.0248	0.0999	21.9961	-4.808	-0.2025
44	1.3646	-0.9426	-0.9596	8.0923	-4.385	6.5433	-0.0874	0.0408	-0.0844	0.0452	-0.0075	-0.2984	0.1963	0.3137	0.1047	0.0678	0.0192	-0.01	0.0981	-0.04	0.0993	38.6118	-4.4699	-3.4813
45	3.0179	0.5737	-0.1078	3.759	3.9797	5.2671	-0.07	0.2582	-0.0992	-0.1258	0.1894	-0.1517	-0.0104	0.4494	-0.1437	0.0521	0.0054	0.0018	0.0914	-0.005	0.0901	43.4295	8.5463	-0.2668
46	3.8336	0.9157	-2.5895	2.2054	-0.8829	4.543	0.0809	-0.1704	-0.0009	0.103	0.069	0.0405	-0.0495	0.1782	-0.0884	0.0631	0.003	-0.0146	0.0802	-0.011	0.0665	41.8453	8.2939	19.5891
47	2.5664	1.7031	-1.6414	1.1892	-0.8982	1.6714	-0.0335	-0.3681	-0.0356	0.6564	0.1338	0.9847	0.3487	-0.9572	-0.1496	0.2367	-0.0562	0.0942	0.3979	0.1082	0.3331	10.6624	0.1684	44.7515
48	0.8151	0.2243	-0.1812	0.6664	0.0095	0.9349	0.025	-0.1478	-0.1232	0.0394	-0.0079	-0.1039	0.1086	0.1161	-0.0331	0.0563	0.007	-0.0096	0.0785	0.0183	0.0724	31.4669	7.6209	33.9939
49	1.0241	0.4477	-0.826	0.3932	-0.0965	2.0302	0.0018	-0.0372	-0.169	0.0218	-0.0009	-0.0556	0.1074	0.0384	0.005	0.0703	0.0125	-0.0191	0.0492	0.0159	0.0917	29.3037	-0.2092	25.4781
50	3.9839	0.8754	0.8399	3.7738	1.0444	2.2461	0.1884	-0.3787	-0.1815	0.3719	-0.0622	-0.0435	0.1468	-0.0681	-0.091	0.0914	-0.0005	-0.027	0.1444	0.0275	0.0688	28.308	2.7373	43.6228
51	3.1364	0.5423	0.8587	0.5715	0.7077	1.0715	0.0358	-0.2909	-0.0072	-0.0075	-0.0528	-0.0003	0.0456	-0.1989	0.0098	0.0661	-0.0119	0.0026	0.1072	0.0309	0.0475	11.956	10.7686	38.9334

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 10 )	A	1 - 10
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 11 through 50 )	A	11 - 50
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 51 through 59 )	A	51 - 59
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 60 through 71 )	A	60 - 71
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 72 through 81 )	A	72 - 81
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 82 through 97 )	A	82 - 97
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 98 through 121 )	A	98 - 121
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 122 through 132 )	A	122 - 132
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 133 through 151 )	A	133 - 151
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 1 through 10 )	B	1 - 10
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 11 through 40 )	B	11 - 40
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 41 through 67 )	B	41 - 67
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 68 through 81 )	B	68 - 81
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 82 through 97 )	B	82 - 97
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 98 through 121 )	B	98 - 121
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 122 through 132 )	B	122 - 132
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 133 through 143 )	B	133 - 143
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 144 through 151 )	B	144 - 151
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 1 through 10 )	C	1 - 10
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 11 through 40 )	C	11 - 40
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 41 through 50 )	C	41 - 50
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 51 through 59 )	C	51 - 59
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 60 through 78 )	C	60 - 78
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 79 through 90 )	C	79 - 90
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 91 through 121 )	C	91 - 121
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 122 through 132 )	C	122 - 132
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 133 through 151 )	C	133 - 151
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 1 through 10 )	D	1 - 10
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 11 through 40 )	D	11 - 40
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 41 through 69 )	D	41 - 69
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 70 through 78 )	D	70 - 78
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 79 through 90 )	D	79 - 90
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 91 through 121 )	D	91 - 121
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 122 through 132 )	D	122 - 132
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 133 through 151 )	D	133 - 151
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 1 through 10 )	E	1 - 10
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 11 through 41 )	E	11 - 41
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 42 through 50 )	E	42 - 50
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 51 through 67 )	E	51 - 67
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 68 through 78 )	E	68 - 78
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 79 through 90 )	E	79 - 90
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 91 through 107 )	E	91 - 107
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 108 through 121 )	E	108 - 121
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 122 through 132 )	E	122 - 132
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 133 through 143 )	E	133 - 143
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 144 through 151 )	E	144 - 151
47	X-RAY DIFFRACTION	47	chain 'F' and (resid -4 through 4 )	F	-4 - 4
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 5 through 81 )	F	5 - 81
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 82 through 121 )	F	82 - 121
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 122 through 132 )	F	122 - 132
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 133 through 151 )	F	133 - 151

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