PDB-3tr9: Structure of a dihydropteroate synthase (folP) in complex with pt...

ID or keywords:

Entry

Database: PDB / ID: 3tr9

Title

Structure of a dihydropteroate synthase (folP) in complex with pteroic acid from Coxiella burnetii

Components

Dihydropteroate synthase

Keywords

TRANSFERASE / Biosynthesis of cofactors /

prosthetic groups / and carriers

Function / homology

Function and homology information

dihydropteroate synthase /

dihydropteroate synthase activity / tetrahydrofolate biosynthetic process /

cytosol
Similarity search - Function

Biological species

Coxiella burnetii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.895 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	Sep 28, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jun 24, 2015	Group: Database references
Revision 1.2	Jan 20, 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_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _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_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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PDBx/mmCIF format	3tr9.cif.gz	449.4 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tr/3tr9 ftp://data.pdbj.org/pub/pdb/validation_reports/tr/3tr9	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 3tr4C 3tr5C 3tr6C 3tr7C 3tr8C 3trbC 3trcC 3trdC 3treC 3trfC 3trgC 3trhC 3triC 3tthC 3ty2C 3uwcC 4f3qC 4f3rC 4nbqC 4ng4C 1aj0S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3gdr-d 2xad-d 3gdt-d 4lx4-d 1pgu-d 6pi1-d 6pia-d 3pb0-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) 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: Dihydropteroate synthase

B: Dihydropteroate synthase

C: Dihydropteroate synthase

D: Dihydropteroate synthase

hetero molecules

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

1

Idetical with deposited unit
defined by author

2

A: Dihydropteroate synthase

hetero molecules

C: Dihydropteroate synthase

hetero molecules

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

3

B: Dihydropteroate synthase

hetero molecules

D: Dihydropteroate synthase

hetero molecules

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

Unit cell

Length a, b, c (Å)	86.877, 86.883, 158.159
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Dihydropteroate synthase / Mass: 35878.418 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Coxiella burnetii (bacteria) / Strain: RSA493 / Gene: CBU_1351, folP / Plasmid: pET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q83BY6, dihydropteroate synthase
#2: Chemical	ChemComp-PT1 / PTEROIC ACID Mass: 312.283 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₄H₁₂N₆O₃
#3: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 650 / 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: 2.08 Å³/Da / Density % sol: 40.85 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 5 Details: 0.1M MES pH 5.0, 10% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

NSLS

/ Beamline: X29A / Wavelength: 0.979 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 22, 2011

Radiation

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

Radiation wavelength

Wavelength: 0.979 Å / Relative weight: 1

Reflection

Resolution: 1.895→50 Å / Num. all: 95520 / Num. obs: 95425 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 4.9 % / R_merge(I) obs: 0.088 / Χ²: 1.377 / Net I/σ(I): 8.9

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	Diffraction-ID	% possible all
1.9-1.93	4.3	0.604	4711	0.442	1	100
1.93-1.97	4.3	0.494	4675	0.465	1	99.9
1.97-2.01	4.3	0.414	4746	0.475	1	100
2.01-2.05	4.3	0.345	4696	0.509	1	100
2.05-2.09	4.3	0.28	4731	0.543	1	100
2.09-2.14	4.3	0.239	4685	0.573	1	100
2.14-2.19	4.4	0.201	4732	0.623	1	99.9
2.19-2.25	4.4	0.176	4753	0.63	1	100
2.25-2.32	4.4	0.16	4719	0.711	1	100
2.32-2.39	4.5	0.135	4745	0.769	1	100
2.39-2.48	4.6	0.118	4786	0.835	1	100
2.48-2.58	4.7	0.112	4717	0.916	1	100
2.58-2.7	4.7	0.098	4765	1.043	1	100
2.7-2.84	4.8	0.089	4757	1.222	1	100
2.84-3.02	4.8	0.084	4788	1.503	1	100
3.02-3.25	4.8	0.079	4794	1.923	1	99.9
3.25-3.58	4.7	0.068	4790	2.301	1	99.9
3.58-4.09	4.7	0.059	4842	2.573	1	99.9
4.09-5.16	6.9	0.068	4896	2.539	1	99.9
5.16-50	9.1	0.078	5097	3.034	1	99.9

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
PHASER		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 1AJ0

1aj0

Resolution: 1.895→43.442 Å / Occupancy max: 1 / Occupancy min: 0.31 / FOM work R set: 0.8804 / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 19.2 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2116	4782	5.02 %	RANDOM
R_work	0.1724	-	-	-
obs	0.1743	95310	99.74 %	-
all	-	100352	-	-

Solvent computation

Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 39.985 Å² / k_sol: 0.323 e/Å³

Displacement parameters

B_iso max: 109.12 Å² / B_iso mean: 29.7166 Å² / B_iso min: 7.73 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.8488 Å²	-0 Å²	0 Å²
2-	-	-9.1215 Å²	0 Å²
3-	-	-	6.2727 Å²

Refinement step

Cycle: LAST / Resolution: 1.895→43.442 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8539	0	97	650	9286

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	8814
X-RAY DIFFRACTION	f_angle_d	0.912	11930
X-RAY DIFFRACTION	f_chiral_restr	0.061	1349
X-RAY DIFFRACTION	f_plane_restr	0.004	1547
X-RAY DIFFRACTION	f_dihedral_angle_d	12.744	3337

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.8954-1.9169	0.3167	138	0.2709	2784	2922	94
1.9169-1.9395	0.2791	159	0.249	3011	3170	100
1.9395-1.9631	0.2695	153	0.2315	2984	3137	100
1.9631-1.988	0.2787	144	0.2154	3001	3145	100
1.988-2.0141	0.2591	166	0.2163	2985	3151	100
2.0141-2.0417	0.2384	167	0.1968	2978	3145	100
2.0417-2.0709	0.225	162	0.1804	3009	3171	100
2.0709-2.1018	0.2145	174	0.176	2965	3139	100
2.1018-2.1346	0.2238	147	0.1647	2987	3134	100
2.1346-2.1696	0.1972	145	0.1584	3042	3187	100
2.1696-2.207	0.1966	161	0.164	2948	3109	100
2.207-2.2472	0.2095	149	0.1594	3018	3167	100
2.2472-2.2904	0.2211	177	0.1632	3016	3193	100
2.2904-2.3371	0.2052	166	0.1601	2971	3137	100
2.3371-2.3879	0.2145	160	0.1568	3011	3171	100
2.3879-2.4435	0.1989	152	0.166	2988	3140	100
2.4435-2.5046	0.2213	173	0.1634	3045	3218	100
2.5046-2.5723	0.2026	147	0.164	3001	3148	100
2.5723-2.648	0.2172	165	0.1619	2997	3162	100
2.648-2.7334	0.1975	170	0.1599	3035	3205	100
2.7334-2.8311	0.214	125	0.1682	3042	3167	100
2.8311-2.9444	0.2046	168	0.1731	3022	3190	100
2.9444-3.0784	0.2019	164	0.1744	3036	3200	100
3.0784-3.2407	0.2202	183	0.179	3012	3195	100
3.2407-3.4436	0.2012	158	0.1708	3039	3197	100
3.4436-3.7094	0.1927	151	0.1654	3062	3213	100
3.7094-4.0824	0.1917	153	0.1536	3073	3226	100
4.0824-4.6726	0.1956	149	0.1497	3090	3239	100
4.6726-5.8846	0.1835	171	0.1661	3139	3310	100
5.8846-43.4529	0.2376	185	0.2019	3237	3422	100

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	0.1768	0.0397	0.0791	0.0787	0.0528	0.2549	0.0111	0.1142	-0.0481	0.2191	0.0489	-0.1253	-0.0883	0.1851	0.0671	-0.0802	-0.1894	-0.311	0.1088	-0.1705	0.035	8.2954	-2.013	7.8071
2	0.5864	0.0041	-0.1353	0.6291	0.0346	0.036	0.0001	-0.3359	0.1008	0.4467	-0.0831	-0.0887	-0.1969	-0.0004	0.037	0.2983	0.0412	0.0435	0.2509	-0.0409	0.1409	-12.3563	-4.6625	13.0664
3	0.0089	0.0393	-0.0229	0.2219	0.0464	0.0503	0.0606	0.0227	-0.0301	0.2047	0.0469	0.0962	0.0158	0.0052	-0.0092	0.2248	-0.0019	0.0216	0.1927	-0.0072	0.2001	-7.6114	2.9384	4.8914
4	0.2931	0.0928	0.0247	0.0678	0.0213	0.0918	0.128	-0.2034	0.1939	0.2638	-0.0461	0.05	0.0379	-0.053	0.1079	0.6135	0.0718	-0.0174	0.1809	-0.1391	0.1358	-8.8194	7.5533	14.4365
5	0.4363	-0.0517	-0.1634	0.0072	0.0221	0.7985	0.0624	0.0641	0.1584	0.1203	-0.0438	-0.2394	-0.2517	0.0274	0.0244	0.3014	-0.0357	-0.0629	0.1232	-0.0449	0.1829	-1.9481	8.0675	5.8974
6	0.1222	-0.0184	0.057	0.081	-0.1107	0.1968	0.0385	-0.0223	0.1534	0.0793	-0.0458	-0.011	-0.1058	0.0021	0.0178	0.2249	-0.036	-0.0377	0.1268	-0.0078	0.2298	-2.3973	5.2336	-7.1519
7	0.4228	0.0195	-0.0935	0.641	-0.1118	0.5336	-0.0628	0.2402	0.2503	-0.2131	-0.0335	-0.2395	-0.0842	0.1833	0.0189	0.1642	-0.0433	0.0261	0.204	0.0198	0.2453	4.002	2.8205	-14.3219
8	0.2985	0.0215	-0.0009	0.3169	-0.0797	0.1037	0.0817	0.0384	0.1929	0.0015	-0.0883	-0.1361	0.0017	0.0344	0.0042	0.1203	-0.0304	-0.0151	0.1244	-0.0035	0.1798	0.0879	0.0913	-5.596
9	0.1058	-0.2119	0.0835	0.3638	-0.127	0.4662	0.01	0.0224	0.0799	-0.0309	-0.0116	-0.0561	0.0353	0.0732	0.001	0.1015	-0.0111	0.0094	0.1121	-0.0072	0.1366	-3.7525	-12.1927	-5.0674
10	1.1	0.5757	-0.258	0.8748	-0.5595	1.8502	-0.1719	-0.0241	-0.0914	0.1608	-0.0958	-0.3506	-0.109	0.0552	0.1413	0.1486	-0.0203	-0.0064	0.1425	0.0214	0.2016	6.1922	-19.5183	3.0571
11	0.3739	0.2375	0.0875	0.1555	0.0478	0.2565	0.0023	0.1294	-0.0558	-0.2458	0.0983	0.145	0.1657	-0.0841	-0.0424	0.2099	-0.0296	-0.0927	0.1419	-0.0073	0.217	-19.6158	15.5494	-42.717
12	0.3986	0.3001	0.3334	0.5645	-0.1128	0.6709	0.0654	-0.0149	0.2153	-0.0842	0.1407	0.4666	0.1001	-0.3017	0.0424	0.1697	-0.0289	-0.132	0.2763	0.0387	0.3452	-27.7289	20.2351	-42.8421
13	0.8083	0.2549	0.3159	0.9204	-0.446	0.4773	0.0349	-0.1954	0.0558	0.0477	0.1574	0.5153	0.0418	-0.3599	0.087	0.1432	-0.0484	-0.1376	0.2769	0.0325	0.36	-30.07	15.4781	-38.2367
14	0.1367	0.3521	0.3227	0.8763	0.3448	1.4156	0.0608	-0.1807	0.1003	0.1162	0.0023	0.5371	-0.0929	-0.3846	0.0313	0.1359	-0.0291	-0.0199	0.201	-0.0081	0.3445	-24.113	16.0095	-25.2865
15	0.0968	0.1043	0.0629	0.4223	-0.2126	0.3088	0.0329	-0.0069	0.006	0.1131	0.0946	0.1424	0.0343	-0.1068	-0.0505	0.132	-0.0284	-0.004	0.139	0.0125	0.173	-17.6968	12.3297	-21.069
16	0.0871	-0.112	0.0509	0.1834	-0.053	0.2885	0.0373	-0.0073	-0.0122	0.0046	0.0235	0.0647	0.0445	-0.0002	-0.0255	0.1453	-0.0064	0	0.1109	-0.0027	0.1247	-6.525	18.2396	-30.836
17	1.3417	-0.1437	-0.1396	0.613	0.6529	0.6918	-0.0689	0.0686	-0.2544	-0.1613	-0.0579	0.095	-0.0815	-0.0933	0.0761	0.1293	0.0134	0.0127	0.1457	-0.0346	0.1485	-2.0656	7.9522	-40.6449
18	0.108	0.0278	0.0466	0.7674	0.1652	0.5171	-0.0195	-0.0657	0.1036	-0.2634	-0.2304	0.5742	-0.1994	-0.1553	-0.0334	0.2218	0.0767	-0.1043	0.1461	0.0074	0.2104	-53.8488	-2.4423	2.9081
19	0.2478	0.1698	-0.0323	0.2696	0.209	0.4735	-0.0617	-0.0646	0.1042	-0.4116	-0.1757	0.1238	-0.5525	-0.0612	0.0772	0.3704	0.0874	-0.1663	0.139	-0.0139	0.29	-54.758	5.8441	-1.0958
20	0.3483	-0.2173	-0.2101	0.6741	0.2714	0.7743	-0.0141	-0.043	0.0919	-0.1248	0.0027	-0.0497	-0.2656	0.0706	-0.0573	0.1693	-0.0119	0.0019	0.113	-0.009	0.1167	-38.8103	3.029	8.0719
21	0.3292	-0.0006	-0.1037	0.7604	0.4651	0.3593	0.0057	0.0169	-0.0325	-0.0733	-0.0116	-0.0019	-0.0161	0.0243	0.004	0.1269	0.0007	0.0034	0.1312	0.0009	0.0858	-42.1381	-14.373	2.9844
22	0.0631	0.0434	-0.0001	0.0985	-0.0268	0.0829	0.13	0.0544	0.2348	-0.0639	0.0497	0.171	-0.2128	-0.0925	-0.069	0.2691	0.0447	0.0244	0.2331	0.0946	0.302	-23.4501	-20.3751	-47.3649
23	0.6743	-0.0275	0.4401	0.3807	-0.0486	0.2948	-0.4099	-0.2453	-0.0214	-0.0066	-0.0244	-0.1072	0.1179	0.0477	0.1347	0.3889	0.0484	0.0937	0.2618	-0.0363	0.2731	-18.2529	-17.4182	-26.6966
24	1.2525	-0.0355	-0.0675	0.4218	0.1847	0.1034	0.0106	-0.387	0.1554	0.0809	0.1272	-0.0373	-0.1577	0.1333	-0.0494	0.236	0.0316	0.0078	0.2316	0.0131	0.2033	-20.5054	-25.8649	-31.0664
25	0.0885	0.0993	0.0753	0.115	0.1074	0.3534	-0.0709	-0.1781	-0.0007	0.0129	-0.0134	0.2523	-0.1425	-0.0923	-0.071	0.2351	0.0564	0.1696	0.2683	0.0222	0.5615	-31.3574	-18.7828	-27.9608
26	0.0984	-0.1011	-0.0473	0.5735	0.0578	0.2676	-0.0432	-0.1169	-0.039	-0.0638	0.0461	0.4235	-0.0066	-0.1532	-0.0089	0.2335	0.0477	0.0769	0.2808	0.0004	0.5147	-31.3247	-20.5575	-35.1702
27	0.0394	-0.1273	0.0654	0.2882	-0.0157	0.1977	-0.0407	-0.1535	-0.0074	0.1359	0.1104	0.6431	-0.0291	-0.2144	-0.0712	0.1969	0.0029	0.0149	0.2658	0.0713	0.4906	-28.1918	-35.5213	-38.3422
28	0.1402	0.0489	0.382	1.165	-0.3239	1.2282	-0.022	-0.0264	-0.0964	-0.1599	0.0985	0.4493	0.049	-0.2315	-0.0541	0.1823	-0.0302	-0.0503	0.2083	0.0076	0.2633	-23.6875	-43.8698	-46.2173
29	0.084	0.1085	-0.13	0.4742	0.118	0.4466	0.0373	-0.0903	0.041	-0.0798	0.0325	0.3044	0.0249	-0.2909	-0.0686	0.1494	-0.0207	-0.0195	0.2198	0.0357	0.2627	-22.7044	-34.991	-41.5929
30	0.209	-0.0313	-0.1673	0.5715	0.0398	0.1435	0.0508	-0.0491	0.0127	0.1415	-0.0437	0.0795	0.0179	0.0266	-0.0038	0.1352	-0.0288	0.0043	0.1286	0.0144	0.111	-9.684	-32.9229	-39.1822
31	0.6054	0.3163	0.1283	0.3415	-0.3328	0.9366	0.064	0.2401	0.2537	0.0168	0.0701	0.0398	-0.1292	0.1638	-0.0709	0.1633	-0.0136	0.0054	0.2157	0.0176	0.1323	-5.3035	-21.7182	-48.4941

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 12:35)	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 36:60)	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 61:83)	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 84:103)	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 104:139)	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resseq 140:167)	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resseq 168:189)	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resseq 190:210)	A
9	X-RAY DIFFRACTION	9	chain 'A' and (resseq 211:275)	A
10	X-RAY DIFFRACTION	10	chain 'A' and (resseq 276:293)	A
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 12:60)	B
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 61:103)	B
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 104:124)	B
14	X-RAY DIFFRACTION	14	chain 'B' and (resseq 125:167)	B
15	X-RAY DIFFRACTION	15	chain 'B' and (resseq 168:210)	B
16	X-RAY DIFFRACTION	16	chain 'B' and (resseq 211:275)	B
17	X-RAY DIFFRACTION	17	chain 'B' and (resseq 276:293)	B
18	X-RAY DIFFRACTION	18	chain 'C' and (resseq 11:60)	C
19	X-RAY DIFFRACTION	19	chain 'C' and (resseq 61:103)	C
20	X-RAY DIFFRACTION	20	chain 'C' and (resseq 104:210)	C
21	X-RAY DIFFRACTION	21	chain 'C' and (resseq 211:292)	C
22	X-RAY DIFFRACTION	22	chain 'D' and (resseq 12:35)	D
23	X-RAY DIFFRACTION	23	chain 'D' and (resseq 36:60)	D
24	X-RAY DIFFRACTION	24	chain 'D' and (resseq 61:85)	D
25	X-RAY DIFFRACTION	25	chain 'D' and (resseq 86:101)	D
26	X-RAY DIFFRACTION	26	chain 'D' and (resseq 102:124)	D
27	X-RAY DIFFRACTION	27	chain 'D' and (resseq 125:167)	D
28	X-RAY DIFFRACTION	28	chain 'D' and (resseq 168:188)	D
29	X-RAY DIFFRACTION	29	chain 'D' and (resseq 189:210)	D
30	X-RAY DIFFRACTION	30	chain 'D' and (resseq 211:275)	D
31	X-RAY DIFFRACTION	31	chain 'D' and (resseq 276:293)	D

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