PDB-3tr4: Structure of an inorganic pyrophosphatase (ppa) from Coxiella burnetii

ID or keywords:

Entry

Database: PDB / ID: 3tr4

Title

Structure of an inorganic pyrophosphatase (ppa) from Coxiella burnetii

Components

Inorganic pyrophosphatase

Keywords

HYDROLASE / Central intermediary metabolism

Function / homology

Function and homology information

inorganic diphosphatase / inorganic diphosphate phosphatase activity / phosphate-containing compound metabolic process / magnesium ion binding /

cytosol
Similarity search - Function

Biological species

Coxiella burnetii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

MAD / Resolution: 2 Å

Authors

Cheung, J. / Franklin, M.C. / Rudolph, M. / Cassidy, M. / Gary, E. / Burshteyn, F. / Love, J.

Citation

Journal: Proteins / Year: 2015
Title: Structural genomics for drug design against the pathogen Coxiella burnetii.
Authors: Franklin, M.C. / Cheung, J. / Rudolph, M.J. / Burshteyn, F. / Cassidy, M. / Gary, E. / Hillerich, B. / Yao, Z.K. / Carlier, P.R. / Totrov, M. / Love, J.D.

History

Deposition	Sep 9, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 19, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jun 24, 2015	Group: Database references
Revision 1.2	Jan 27, 2016	Group: Database references
Revision 1.3	Nov 8, 2017	Group: Refinement description / Category: software
Revision 1.4	Sep 13, 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 / 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 / _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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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.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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.5	Dec 6, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3tr4.cif.gz	424.6 KB	Display	PDBx/mmCIF format
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PDBx/mmJSON format	3tr4.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tr/3tr4 ftp://data.pdbj.org/pub/pdb/validation_reports/tr/3tr4	HTTPS FTP

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Related structure data

Related structure data	3tq8C 3tq9C 3tqaC 3tqbC 3tqcC 3tqdC 3tqeC 3tqfC 3tqgC 3tqhC 3tqiC 3tqjC 3tqlC 3tqmC 3tqnC 3tqoC 3tqpC 3tqqC 3tqrC 3tqsC 3tqtC 3tquC 3tqwC 3tqxC 3tqyC 3tqzC 3tr0C 3tr1C 3tr2C 3tr3C 3tr5C 3tr6C 3tr7C 3tr8C 3tr9C 3trbC 3trcC 3trdC 3treC 3trfC 3trgC 3trhC 3triC 3tthC 3ty2C 3uwcC 4f3qC 4f3rC 4nbqC 4ng4C 1fajS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3fq3-2 1igp-1 3gvf-1 3fq3-1 2eip-1 420 1faj-1 1mjx-1 1mjw-1 1jfd-1 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Inorganic pyrophosphatase

B: Inorganic pyrophosphatase

C: Inorganic pyrophosphatase

D: Inorganic pyrophosphatase

E: Inorganic pyrophosphatase

F: Inorganic pyrophosphatase

hetero molecules

122 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)	61.910, 108.654, 74.664
Angle α, β, γ (deg.)	90.000, 104.440, 90.000
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Inorganic pyrophosphatase / / Pyrophosphate phospho-hydrolase Mass: 20310.518 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Coxiella burnetii (bacteria) / Strain: RSA493 / Gene: CBU_0628, ppa / Plasmid: pET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q83DR7, inorganic diphosphatase
#2: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mn
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 398 / 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 Å³/Da / Density % sol: 38.36 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 0.2M potassium nitrate 20% PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

NSLS

/ Beamline: X4C / Wavelength: 0.9012 Å

Detector

Type: MAR CCD 165 mm / Detector: CCD / Date: Apr 5, 2011

Radiation

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

Radiation wavelength

Wavelength: 0.9012 Å / Relative weight: 1

Reflection

Redundancy: 3.6 % / Av σ(I) over netI: 24.71 / Number: 227338 / R_merge(I) obs: 0.059 / Χ²: 1.41 / D res high: 2 Å / D res low: 30 Å / Num. obs: 63170 / % possible obs: 97.6

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	% possible obs (%)	ID	R_merge(I) obs	Chi squared	Redundancy
5.42	30	95.8	1	0.042	4.166	3.7
4.31	5.42	99.8	1	0.034	2.291	3.8
3.76	4.31	99.7	1	0.038	2.037	3.9
3.42	3.76	99.8	1	0.044	1.898	3.9
3.17	3.42	99.9	1	0.053	1.646	3.9
2.99	3.17	100	1	0.063	1.487	3.9
2.84	2.99	100	1	0.073	1.29	3.9
2.71	2.84	99.9	1	0.093	1.182	3.9
2.61	2.71	100	1	0.11	1.07	3.8
2.52	2.61	100	1	0.133	0.954	3.8
2.44	2.52	100	1	0.151	0.887	3.8
2.37	2.44	100	1	0.17	0.95	3.8
2.31	2.37	100	1	0.195	0.899	3.7
2.25	2.31	99.7	1	0.22	0.913	3.7
2.2	2.25	99.4	1	0.277	1.193	3.6
2.15	2.2	99.1	1	0.292	0.788	3.4
2.11	2.15	97.7	1	0.345	0.793	3.2
2.07	2.11	93.3	1	0.352	0.856	2.9
2.03	2.07	87.7	1	0.393	1.295	2.6
2	2.03	79.9	1	0.372	0.736	2.4

Reflection

Resolution: 2→30 Å / Num. all: 64723 / Num. obs: 63170 / % possible obs: 97.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 3.6 % / R_merge(I) obs: 0.059 / Χ²: 1.41 / Net I/σ(I): 11.3

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	Diffraction-ID	% possible all
2-2.03	2.4	0.372	2554	0.736	1	79.9
2.03-2.07	2.6	0.393	2869	1.295	1	87.7
2.07-2.11	2.9	0.352	2966	0.856	1	93.3
2.11-2.15	3.2	0.345	3167	0.793	1	97.7
2.15-2.2	3.4	0.292	3214	0.788	1	99.1
2.2-2.25	3.6	0.277	3191	1.193	1	99.4
2.25-2.31	3.7	0.22	3212	0.913	1	99.7
2.31-2.37	3.7	0.195	3223	0.899	1	100
2.37-2.44	3.8	0.17	3217	0.95	1	100
2.44-2.52	3.8	0.151	3214	0.887	1	100
2.52-2.61	3.8	0.133	3262	0.954	1	100
2.61-2.71	3.8	0.11	3231	1.07	1	100
2.71-2.84	3.9	0.093	3230	1.182	1	99.9
2.84-2.99	3.9	0.073	3239	1.29	1	100
2.99-3.17	3.9	0.063	3198	1.487	1	100
3.17-3.42	3.9	0.053	3277	1.646	1	99.9
3.42-3.76	3.9	0.044	3231	1.898	1	99.8
3.76-4.31	3.9	0.038	3239	2.037	1	99.7
4.31-5.42	3.8	0.034	3255	2.291	1	99.8
5.42-30	3.7	0.042	3181	4.166	1	95.8

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Phasing

Phasing	Method: MAD

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
SHARP		phasing
SOLOMON		phasing
PHENIX	1.7_650	refinement
PDB_EXTRACT	3.1	data extraction
HKL-2000		data collection
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1FAJ

1faj

Resolution: 2→29.463 Å / Occupancy max: 1 / Occupancy min: 0.21 / FOM work R set: 0.837 / SU ML: 0.3 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 23.97 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2256	3200	5.07 %	RANDOM
R_work	0.1806	-	-	-
all	0.1829	68131	-	-
obs	0.1829	63133	97.36 %	-

Solvent computation

Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 43.671 Å² / k_sol: 0.341 e/Å³

Displacement parameters

B_iso max: 220.51 Å² / B_iso mean: 42.1877 Å² / B_iso min: 14.6 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.0661 Å²	0 Å²	2.9394 Å²
2-	-	3.2413 Å²	-0 Å²
3-	-	-	-0.6521 Å²

Refinement step

Cycle: LAST / Resolution: 2→29.463 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7997	0	7	398	8402

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	8251
X-RAY DIFFRACTION	f_angle_d	0.711	11167
X-RAY DIFFRACTION	f_chiral_restr	0.052	1231
X-RAY DIFFRACTION	f_plane_restr	0.003	1447
X-RAY DIFFRACTION	f_dihedral_angle_d	11.075	3136

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2-2.0678	0.2972	266	0.2491	5016	5282	82
2.0678-2.1505	0.288	312	0.2297	5824	6136	95
2.1505-2.2484	0.252	305	0.2054	6117	6422	99
2.2484-2.3669	0.2807	333	0.2061	6122	6455	100
2.3669-2.5151	0.2629	296	0.2071	6138	6434	100
2.5151-2.7091	0.2682	320	0.2077	6193	6513	100
2.7091-2.9815	0.2613	329	0.2068	6156	6485	100
2.9815-3.4124	0.2415	342	0.1939	6134	6476	100
3.4124-4.2972	0.2021	343	0.1561	6147	6490	100
4.2972-29.4659	0.1745	354	0.1466	6086	6440	98

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	0.7801	0.2052	0.0723	0.0908	0.0143	0.875	-0.104	0.1493	-0.2853	-0.1374	0.0086	0.0719	-0.1664	-0.0152	0.0612	0.227	-0.0578	0.064	0.185	-0.0945	0.2926	19.1776	-9.9777	3.7607
2	0.7511	-0.4151	0.7275	1.0593	-1.6857	2.7003	0.3427	0.0745	-0.6613	-0.192	0.1924	0.2022	0.5324	-0.114	-0.3948	0.3671	0.0091	-0.0855	0.2433	-0.0509	0.3469	12.6321	3.7678	2.3295
3	6.0797	1.0313	5.8719	0.2689	0.9539	5.7043	-0.0274	-0.4573	0.0579	-0.1003	-0.1238	-0.4513	0.5291	-0.8333	0.1482	0.3396	-0.015	0.0307	0.2083	-0.0341	0.253	7.5069	5.7653	14.0544
4	0.2033	-0.066	0.2093	1.3215	1.4069	2.7079	-0.0876	-0.0181	0.1037	-0.0262	-0.1078	0.2262	-0.0541	-0.292	0.1862	0.2139	-0.0215	0.0196	0.1854	-0.0279	0.2692	14.5386	-6.3553	8.0432
5	0.9493	0.6463	-0.1809	1.2067	0.7646	1.4534	-0.0967	0.0241	-0.0335	-0.0235	0.0283	0.2594	-0.0013	-0.0815	0.0705	0.239	-0.0146	0.1091	0.1772	-0.0454	0.3619	17.7364	-13.8051	10.3064
6	0.9573	-1.7904	-0.7034	3.7108	0.9221	0.7872	-0.1233	0.0097	-0.2923	0.3105	-0.0511	0.5181	0.0198	-0.1449	0.1663	0.2248	0.001	0.064	0.2885	-0.0417	0.2696	10.6292	-8.7501	20.945
7	0.3061	-0.9389	-0.3369	3.4122	1.4558	0.7275	-0.2402	-0.1262	-0.5642	-0.1232	-0.6144	1.2347	-0.0634	-0.4399	0.2945	0.2148	-0.0033	0.1718	0.4724	-0.0964	0.6482	1.4155	-8.4151	15.7722
8	1.5315	0.5236	0.1501	2.0501	1.487	2.6831	-0.5902	0.1153	-0.6546	0.2397	-0.2003	0.257	0.3665	-0.2756	-0.1498	0.243	-0.1534	0.0318	0.2896	-0.2909	0.4181	9.7522	-20.1387	0.9455
9	2.5955	0.8215	0.3696	1.0563	-0.2172	0.1795	0.218	0.4549	-0.2025	0.0844	-0.0394	-0.0186	0.1424	0.1798	-0.1126	0.2388	0.0206	-0.0083	0.2153	-0.0037	0.1948	12.1616	16.0547	-0.8303
10	1.7326	-0.6966	0.1074	0.6783	0.2676	0.76	0.0465	0.3233	0.268	-0.168	0.0091	-0.1856	-0.2873	0.2018	-0.0221	0.156	-0.004	0.0322	0.2272	0.0241	0.1588	26.405	18.0577	1.1972
11	1.0802	0.1644	-0.0202	2.024	0.6028	0.1809	0.0895	0.0569	0.1079	-0.0826	0.0382	-0.0593	-0.0494	0.01	-0.1344	0.218	0.0176	0.036	0.2136	0.0161	0.1836	13.5798	18.6003	-0.6807
12	0.273	1.0174	-0.305	5.592	-3.6886	3.7117	0.0858	0.1504	0.3273	0.026	-0.289	-0.5984	-0.2713	0.611	0.2275	0.2729	0.0377	0.0619	0.3486	0.1191	0.3976	17.3923	31.098	-1.939
13	0.1763	0.4752	0.1392	3.5401	-0.1886	0.2475	0.1987	0.0908	-0.1463	0.3721	0.1035	0.5909	0.2131	-0.5568	-0.1683	0.2877	-0.0645	0.0215	0.2872	0.0297	0.2959	2.2505	15.0155	9.4316
14	3.8979	1.1426	0.5454	0.8537	-0.393	0.9172	-0.0066	0.1246	0.488	0.0547	-0.1148	0.1363	-0.3173	0.0351	0.1249	0.3207	-0.045	0.0371	0.2819	-0.0057	0.2855	15.3184	30.2212	9.4855
15	1.9911	-0.2844	0.0972	1.121	-0.6016	0.5401	0.1339	0.2135	0.0045	-0.1121	0.0225	0.1798	-0.2824	-0.0087	-0.1468	0.3094	-0.0233	0.097	0.2818	0.0878	0.3338	26.5574	34.6846	0.4242
16	0.9632	-0.5529	-0.2381	4.9457	2.6025	1.5862	0.3606	0.4761	0.4292	-1.0936	-0.6851	0.2629	-0.6239	-0.615	-0.0163	0.4342	0.1949	0.0456	0.474	0.1178	0.3124	7.6528	26.462	-8.88
17	1.7386	0.8422	0.2129	0.9169	0.1103	0.0625	-0.1903	0.2877	-0.3411	-0.2908	0.0577	-0.3357	0.1573	0.0208	0.0571	0.288	-0.0786	0.0895	0.248	-0.0435	0.2167	33.8653	2.9108	-2.7365
18	2.9988	0.302	1.3345	0.1636	0.7705	3.7648	-0.0659	-0.0232	-0.8541	0.3746	0.1456	-0.2049	0.7229	0.3307	-0.144	0.2572	0.0121	0.0439	0.187	-0.0397	0.2733	37.306	-4.0697	11.1063
19	1.0609	-0.7796	0.224	1.7454	-0.4628	0.1434	-0.0399	0.2298	-0.0355	-0.0454	-0.0148	-0.0374	0.0545	0.059	0.047	0.2103	-0.0346	0.07	0.2275	-0.012	0.1962	39.4257	6.1096	-2.3027
20	6.0177	4.0229	-0.5602	9.6597	3.0993	1.9792	0.0325	0.5729	-1.1256	0.4518	-0.08	-0.4566	0.53	-0.2802	0.081	0.3572	0.0027	0.1344	0.3617	-0.0732	0.6194	51.3365	-4.1022	0.1862
21	1.9958	-2.2612	-0.047	3.5155	-0.7801	1.5184	-0.247	0.485	0.2976	-0.1153	0.0681	-0.5567	-0.001	0.0518	0.1445	0.2118	-0.0763	0.0482	0.2106	0.0776	0.3336	42.6007	14.6072	-0.6158
22	0.4205	-1.6881	0.3467	8.0742	-2.4475	1.3555	-0.2406	0.2919	0.5109	0.6078	0.3433	-0.4564	-0.441	0.2869	-0.032	0.2977	-0.0997	-0.0336	0.3096	0.0459	0.5345	51.1566	14.5532	5.8148
23	1.4786	-0.5725	0.9131	1.2831	0.7181	2.7757	-0.1925	0.2384	-0.2893	0.1949	0.0671	-0.5658	0.6018	0.498	0.1245	0.3241	0.0008	0.0684	0.2186	-0.017	0.4373	50.3417	-2.7053	6.5673
24	0.9457	0.2998	0.5433	1.2907	0.2439	0.3149	-0.3854	0.2857	-0.3905	-0.1962	-0.2398	-0.1281	0.3098	0.3567	-0.2487	-0.0164	-0.0431	0.7913	0.6289	-0.1875	-0.1205	49.0129	5.0693	-12.6106
25	1.825	-1.7494	-1.3973	4.3786	3.1489	3.1007	-0.0389	-0.4312	-0.0812	0.2602	0.2621	0.1657	0.0032	0.4885	-0.119	0.2106	-0.0197	0.0706	0.2698	-0.0552	0.2055	15.7886	20.3495	39.6773
26	2.5258	-0.8625	2.2921	1.9675	-0.7615	3.5866	-0.3215	-0.0493	-0.3075	0.303	0.4187	0.4022	-0.3794	0.0969	-0.1406	0.3029	0.0945	-0.0093	0.3156	-0.0098	0.3001	23.7647	7.264	39.0444
27	1.046	1.7138	-0.7941	2.8888	-1.0009	2.6524	-0.1637	-0.1189	-0.5554	-0.0391	0.312	0.4432	0.2616	-0.3494	-0.1542	0.279	0.0419	0.0348	0.2607	0.0608	0.4507	19.0894	-1.4621	33.8642
28	2.0159	0.1824	-0.1861	0.8988	1.0103	1.1484	0.0585	-0.223	-0.0889	0.1868	-0.0387	0.1134	0.2995	-0.1356	-0.0517	0.2181	-0.0238	0.0194	0.234	0.0145	0.2079	13.3807	11.0165	35.4061
29	1.0065	0.1755	-0.614	0.0347	-0.119	0.7919	-0.0256	-0.2342	0.1834	0.0798	0.0799	0.0939	0.0506	-0.0126	-0.0419	0.2221	0.0387	0.0649	0.2555	-0.0042	0.2974	9.8612	14.877	36.8761
30	3.5088	0.1482	-0.6613	0.5694	0.4337	0.7892	-0.0531	0.2528	0.4735	-0.046	0.0849	0.2945	-0.0417	-0.0624	-0.0264	0.2069	0.0281	-0.0207	0.2155	0.0775	0.2942	5.9325	16.77	27.4287
31	1.8738	-0.1603	0.6336	1.3716	-1.0141	4.034	0.2508	-0.1352	-0.4497	-0.2911	-0.2296	0.2062	0.6277	-0.3414	-0.1004	0.3813	0.0221	0.0288	0.2666	0.1182	0.32	4.991	-0.8036	35.3861
32	6.119	1.3565	-2.1492	3.6803	2.1502	5.295	0.5546	-1.0294	0.6287	0.5278	-0.5812	0.4392	0.3346	0.3489	0.1757	0.2833	-0.0452	0.1343	0.4554	-0.0911	0.3549	4.7585	19.6626	46.4854
33	0.9394	-0.1635	0.7226	0.5728	-0.6348	0.9666	0.1078	-0.3493	0.3526	0.0305	0.0235	-0.0392	0.0861	-0.0607	-0.1159	0.168	-0.0321	0.0318	0.2663	-0.0726	0.2375	36.6514	24.0178	31.0749
34	0.9732	-0.2371	0.8971	0.696	-0.2499	0.9111	0.126	0.0946	0.5861	0.0193	-0.182	-0.2967	-0.2342	0.5017	0.0878	0.188	-0.0358	0.045	0.404	-0.0249	0.373	25.2409	25.2935	33.5853
35	1.8021	0.6284	1.5055	0.2474	0.9447	3.8901	-0.1747	-0.1934	0.9852	-0.132	0.0055	0.241	-0.3811	-0.2646	0.0966	0.2528	-0.0222	-0.0113	0.2866	-0.0545	0.4522	34.9584	30.3724	28.3985
36	0.4985	0.5922	0.4102	1.0156	0.8672	1.9788	0.0119	-0.0573	0.3173	-0.148	-0.139	0.0811	-0.2263	0.2148	0.0895	0.1941	-0.0348	0.0201	0.2232	-0.0324	0.3456	39.631	28.1345	25.7778
37	0.0618	0.1606	-0.0305	1.2917	0.3173	0.3222	0.0004	-0.1798	0.2002	0.0625	0.1323	-0.5686	0.0302	0.0733	-0.1011	0.1256	0.0003	0.0071	0.2463	0.0029	0.2839	48.7887	23.5359	23.0198
38	3.9208	-0.7816	-2.2277	4.1135	-0.6028	2.1208	0.1438	0.0721	0.3072	-0.4573	-0.2852	-0.2178	-0.0413	0.2875	0.0868	0.2438	0.0303	0.041	0.267	0.0497	0.3178	38.1841	31.5128	14.5217
39	5.6512	-3.4212	0.0442	2.1757	0.5417	2.8904	-0.2937	0.1623	0.5503	-0.2096	-0.2995	0.129	-0.5872	-0.4442	0.4451	0.3446	0.0696	0.009	0.2725	-0.0924	0.4405	30.2015	39.4164	20.0022
40	0.7697	-0.2631	1.5308	0.279	0.0135	4.7518	-0.3495	-0.0194	0.7859	0.0568	-0.1201	-0.0767	-0.1642	0.5964	-0.176	0.3249	-0.0869	-0.0076	0.3475	-0.232	0.5099	46.816	36.7737	35.4934
41	1.0293	-0.4651	0.1475	0.4063	0.0754	1.797	-0.2682	-0.2978	-0.4302	0.102	0.0499	0.139	-0.1045	0.1988	0.1588	0.2221	0.1256	0.0721	0.2658	0.1103	0.328	34.7912	-0.7375	39.7426
42	2.6994	-0.3427	0.6702	0.603	-0.8834	1.6011	0.0568	-0.3912	-0.4032	0.0919	0.1583	-0.3609	0.6079	0.0356	-0.1563	0.254	-0.0397	-0.032	0.2108	-0.0025	0.1678	42.7236	10.9661	32.1317
43	1.0055	-0.3126	-0.6488	0.7866	1.0244	3.8678	-0.3896	-0.3549	-0.3585	-0.0962	-0.0553	0.0301	0.075	0.8135	0.2035	0.216	0.0455	0.0278	0.2973	0.0987	0.2866	40.0341	-0.3907	33.3387
44	1.7138	-0.7484	-0.359	1.6197	-0.0696	1.1294	-0.4296	-0.3316	-0.5569	-0.0188	0.0145	-0.0186	0.0853	0.3671	0.2094	0.2663	0.1084	0.1088	0.3103	0.1816	0.4954	40.1852	-3.9716	35.4753
45	3.9018	-1.0551	-1.4298	0.5148	0.6115	1.2494	-0.5025	-0.2325	-1.4241	0.3974	-0.3109	0.2999	0.4605	0.0534	0.1528	0.2212	0.0963	0.1839	0.2321	0.1339	0.6473	31.1402	-8.9129	35.3966
46	4.6583	-0.6192	-3.7106	2.4454	0.3717	4.3173	-0.7372	-0.0735	-1.7069	0.2809	-0.1829	-0.1164	0.964	0.166	0.7725	0.4369	0.0641	0.173	0.3073	-0.0126	0.7343	39.1216	-11.9445	25.8829
47	0.0512	0.2618	-0.0284	1.8101	-0.0217	1.004	-0.2832	-0.0061	-0.9009	0.1762	0.2006	-0.1977	-0.0643	0.3915	0.0283	0.182	-0.0027	0.0381	0.4516	0.06	0.6103	51.7748	-3.7159	26.2427
48	2.5671	-0.9957	1.8905	1.437	-1.2156	2.6514	-0.4232	-0.7756	-0.3436	0.1774	-0.0529	-0.0865	-0.1222	0.1797	-0.0968	0.4497	0.4581	0.1339	0.8234	0.5507	0.505	43.6848	-9.0817	46.8489

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 5:24)	A	5 - 24
2	X-RAY DIFFRACTION	2	(chain A and resid 25:40)	A	25 - 40
3	X-RAY DIFFRACTION	3	(chain A and resid 41:47)	A	41 - 47
4	X-RAY DIFFRACTION	4	(chain A and resid 48:81)	A	48 - 81
5	X-RAY DIFFRACTION	5	(chain A and resid 82:122)	A	82 - 122
6	X-RAY DIFFRACTION	6	(chain A and resid 123:143)	A	123 - 143
7	X-RAY DIFFRACTION	7	(chain A and resid 144:155)	A	144 - 155
8	X-RAY DIFFRACTION	8	(chain A and resid 156:173)	A	156 - 173
9	X-RAY DIFFRACTION	9	(chain B and resid 5:25)	B	5 - 25
10	X-RAY DIFFRACTION	10	(chain B and resid 26:54)	B	26 - 54
11	X-RAY DIFFRACTION	11	(chain B and resid 55:91)	B	55 - 91
12	X-RAY DIFFRACTION	12	(chain B and resid 92:106)	B	92 - 106
13	X-RAY DIFFRACTION	13	(chain B and resid 107:119)	B	107 - 119
14	X-RAY DIFFRACTION	14	(chain B and resid 120:142)	B	120 - 142
15	X-RAY DIFFRACTION	15	(chain B and resid 143:153)	B	143 - 153
16	X-RAY DIFFRACTION	16	(chain B and resid 154:174)	B	154 - 174
17	X-RAY DIFFRACTION	17	(chain C and resid 5:39)	C	5 - 39
18	X-RAY DIFFRACTION	18	(chain C and resid 40:51)	C	40 - 51
19	X-RAY DIFFRACTION	19	(chain C and resid 52:90)	C	52 - 90
20	X-RAY DIFFRACTION	20	(chain C and resid 91:100)	C	91 - 100
21	X-RAY DIFFRACTION	21	(chain C and resid 101:116)	C	101 - 116
22	X-RAY DIFFRACTION	22	(chain C and resid 117:133)	C	117 - 133
23	X-RAY DIFFRACTION	23	(chain C and resid 134:158)	C	134 - 158
24	X-RAY DIFFRACTION	24	(chain C and resid 159:169)	C	159 - 169
25	X-RAY DIFFRACTION	25	(chain D and resid 5:22)	D	5 - 22
26	X-RAY DIFFRACTION	26	(chain D and resid 23:39)	D	23 - 39
27	X-RAY DIFFRACTION	27	(chain D and resid 40:45)	D	40 - 45
28	X-RAY DIFFRACTION	28	(chain D and resid 46:78)	D	46 - 78
29	X-RAY DIFFRACTION	29	(chain D and resid 79:110)	D	79 - 110
30	X-RAY DIFFRACTION	30	(chain D and resid 111:140)	D	111 - 140
31	X-RAY DIFFRACTION	31	(chain D and resid 141:154)	D	141 - 154
32	X-RAY DIFFRACTION	32	(chain D and resid 155:172)	D	155 - 172
33	X-RAY DIFFRACTION	33	(chain E and resid 5:32)	E	5 - 32
34	X-RAY DIFFRACTION	34	(chain E and resid 33:45)	E	33 - 45
35	X-RAY DIFFRACTION	35	(chain E and resid 46:70)	E	46 - 70
36	X-RAY DIFFRACTION	36	(chain E and resid 71:100)	E	71 - 100
37	X-RAY DIFFRACTION	37	(chain E and resid 101:122)	E	101 - 122
38	X-RAY DIFFRACTION	38	(chain E and resid 123:140)	E	123 - 140
39	X-RAY DIFFRACTION	39	(chain E and resid 141:155)	E	141 - 155
40	X-RAY DIFFRACTION	40	(chain E and resid 156:174)	E	156 - 174
41	X-RAY DIFFRACTION	41	(chain F and resid 4:25)	F	4 - 25
42	X-RAY DIFFRACTION	42	(chain F and resid 26:45)	F	26 - 45
43	X-RAY DIFFRACTION	43	(chain F and resid 46:78)	F	46 - 78
44	X-RAY DIFFRACTION	44	(chain F and resid 79:99)	F	79 - 99
45	X-RAY DIFFRACTION	45	(chain F and resid 100:119)	F	100 - 119
46	X-RAY DIFFRACTION	46	(chain F and resid 120:138)	F	120 - 138
47	X-RAY DIFFRACTION	47	(chain F and resid 139:155)	F	139 - 155
48	X-RAY DIFFRACTION	48	(chain F and resid 156:173)	F	156 - 173

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