PDB-6e9p: Crystal structure of tryptophan synthase from M. tuberculosis - o...

ID or keywords:

Entry

Database: PDB / ID: 6e9p

Title

Crystal structure of tryptophan synthase from M. tuberculosis - open form with BRD0059 bound

Components

(Tryptophan synthase ...) x 2

Keywords

LYASE/LYASE INHIBITOR / PLP / heterotetramer / amino acid biosynthesis / substrate channeling / allostery / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / LYASE-LYASE INHIBITOR complex / LYASE

Function / homology

Function and homology information

tryptophan synthase / tryptophan synthase activity / L-tryptophan biosynthetic process / plasma membrane / cytoplasm / cytosol
Similarity search - Function

Biological species

Mycobacterium tuberculosis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.569 Å

Authors

Chang, C. / Michalska, K. / Maltseva, N.I. / Jedrzejczak, R. / McCarren, P. / Nag, P.P. / Joachimiak, A. / Satchell, K. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To be Published
Title: Crystal structure of tryptophan synthase from M. tuberculosis - closed form with BRD6309 bound
Authors: Chang, C. / Michalska, K. / Maltseva, N.I. / Jedrzejczak, R. / McCarren, P. / Nag, P.P. / Joachimiak, A. / Satchell, K.

History

Deposition	Aug 1, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 8, 2018	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 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
Revision 1.2	Nov 15, 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	6e9p.cif.gz	958.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	6e9p_validation.pdf.gz	1.4 MB	Display	wwPDB validaton report
Full document	6e9p_full_validation.pdf.gz	1.4 MB	Display
Data in XML	6e9p_validation.xml.gz	89.5 KB	Display
Data in CIF	6e9p_validation.cif.gz	121.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e9/6e9p ftp://data.pdbj.org/pub/pdb/validation_reports/e9/6e9p	HTTPS FTP

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Related structure data

Related structure data	6dweC 5tciS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6usa-1 5tcg-1 5ocw-1 5tch-1 5ocw-3 5ocw-6 5tcf-2 5ocw-5 6uap-2 6dwe-1 6uap-1 5tch-2 5tcf-1 5tcj-1 4wx2-1 1k8x-1 6xoy-1 6ub9-2 5tcg-2 5ocw-4 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-CPX_06552_06553

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#228 - Dec 2018 Directed Evolution of Enzymes similarity (13) #154 - Oct 2012 Citric Acid Cycle similarity (1) #21 - Sep 2001 Antibodies similarity (1) #254 - Feb 2021 Cellulose Synthase similarity (1)

Deposited unit

A: Tryptophan synthase alpha chain

B: Tryptophan synthase beta chain

C: Tryptophan synthase alpha chain

D: Tryptophan synthase beta chain

E: Tryptophan synthase alpha chain

F: Tryptophan synthase beta chain

G: Tryptophan synthase alpha chain

H: Tryptophan synthase beta chain

hetero molecules

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

1

A: Tryptophan synthase alpha chain

B: Tryptophan synthase beta chain

G: Tryptophan synthase alpha chain

H: Tryptophan synthase beta chain

hetero molecules

defined by author&software
Evidence: homology
146 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Tryptophan synthase alpha chain

D: Tryptophan synthase beta chain

E: Tryptophan synthase alpha chain

F: Tryptophan synthase beta chain

hetero molecules

defined by author&software
Evidence: homology
146 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	134.660, 157.944, 166.078
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Tryptophan synthase ... , 2 types, 8 molecules ACEGBDFH

#1: Protein	Tryptophan synthase alpha chain Mass: 28579.449 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (bacteria) Strain: ATCC 25618 / H37Rv / Gene: trpA, Rv1613, MTCY01B2.05 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFY1, tryptophan synthase
#2: Protein	Tryptophan synthase beta chain Mass: 43562.711 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (bacteria) Strain: ATCC 25618 / H37Rv / Gene: trpB, Rv1612, MTCY01B2.04 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFX9, tryptophan synthase

#1: Protein

Tryptophan synthase alpha chain

Mass: 28579.449 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (bacteria)
Strain: ATCC 25618 / H37Rv / Gene: trpA, Rv1613, MTCY01B2.05 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFY1, tryptophan synthase

#2: Protein

Tryptophan synthase beta chain

Mass: 43562.711 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (bacteria)
Strain: ATCC 25618 / H37Rv / Gene: trpB, Rv1612, MTCY01B2.04 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFX9, tryptophan synthase

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Non-polymers , 7 types, 276 molecules

#3: Chemical	ChemComp-MLA / MALONIC ACID / DICARBOXYLIC ACID C3 / PROPANEDIOLIC ACID / METHANEDICARBOXYLIC ACID Mass: 104.061 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₄O₄
#4: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₃O₂
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-HDJ / (2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile Mass: 316.320 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₈H₁₅F₃N₂
#7: Chemical	ChemComp-MLT / D-MALATE / (2R)-2-HYDROXYBUTANEDIOIC ACID / 2-HYDROXY-SUCCINIC ACID Mass: 134.087 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₆O₅
#8: Chemical	... ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 29 / Source method: obtained synthetically / Formula: CH₂O₂
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 222 / 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: 3.07 Å³/Da / Density % sol: 59.93 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: 8% Tacsimate, 20% PEG3350, 5% PEG400

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 0.9788 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 17, 2015

Radiation

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

Radiation wavelength

Wavelength: 0.9788 Å / Relative weight: 1

Reflection

Resolution: 2.569→30 Å / Num. obs: 110035 / % possible obs: 99.9 % / Redundancy: 6.8 % / B_iso Wilson estimate: 38.6 Å² / R_merge(I) obs: 0.248 / R_pim(I) all: 0.102 / R_rim(I) all: 0.269 / Χ²: 1.155 / Net I/σ(I): 4.4

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.6-2.7	5.4	1.164	5429	0.605	0.535	1.287	0.856	99.4
2.7-2.74	5.7	1.083	5405	0.652	0.488	1.192	0.862	99.5
2.74-2.8	6	1.05	5461	0.693	0.464	1.151	0.883	99.7
2.8-2.85	6.1	0.942	5422	0.747	0.412	1.03	0.907	99.9
2.85-2.92	6.3	0.897	5452	0.792	0.386	0.978	0.93	99.9
2.92-2.98	6.5	0.869	5438	0.808	0.369	0.945	0.963	99.9
2.98-3.06	6.7	0.767	5457	0.855	0.32	0.832	0.974	99.9
3.06-3.14	6.9	0.69	5421	0.872	0.284	0.747	1.027	99.9
3.14-3.23	7	0.564	5473	0.911	0.229	0.609	1.054	100
3.23-3.34	7.2	0.464	5484	0.931	0.186	0.5	1.114	100
3.34-3.46	7.3	0.374	5479	0.958	0.148	0.403	1.188	100
3.46-3.6	7.3	0.324	5481	0.968	0.128	0.348	1.238	100
3.6-3.76	7.3	0.252	5480	0.981	0.1	0.271	1.311	100
3.76-3.96	7.3	0.215	5504	0.983	0.085	0.232	1.328	100
3.96-4.2	7.3	0.174	5522	0.988	0.069	0.188	1.267	100
4.2-4.53	7.3	0.142	5544	0.99	0.057	0.153	1.292	100
4.53-4.98	7.2	0.119	5523	0.993	0.048	0.128	1.306	100
4.98-5.7	7.1	0.128	5594	0.992	0.052	0.138	1.177	100
5.7-7.16	7	0.122	5624	0.991	0.05	0.132	1.275	100
7.16-30	7	0.121	5842	0.99	0.049	0.131	1.769	100

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Processing

Software

Name	Version	Classification
SCALEPACK		data scaling
PHENIX	1.12_2829	refinement
PDB_EXTRACT	3.24	data extraction
HKL-3000		data reduction
HKL-3000		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5tci

5tci

Resolution: 2.569→29.343 Å / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 22.86

	R_factor	Num. reflection	% reflection
R_free	0.217	2168	1.97 %
R_work	0.1758	-	-
obs	0.1766	109871	97.1 %

Solvent computation

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

Displacement parameters

B_iso max: 131.7 Å² / B_iso mean: 42.3839 Å² / B_iso min: 12.79 Å²

Refinement step

Cycle: final / Resolution: 2.569→29.343 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19188	0	283	222	19693
B_iso mean	-	-	52.35	34.56	-
Num. residues	-	-	-	-	2602

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	19834
X-RAY DIFFRACTION	f_angle_d	0.808	26893
X-RAY DIFFRACTION	f_chiral_restr	0.045	3009
X-RAY DIFFRACTION	f_plane_restr	0.004	3564
X-RAY DIFFRACTION	f_dihedral_angle_d	16.713	11624

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 15

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.5689-2.6286	0.3546	83	0.2824	4268	4351	58
2.6286-2.6943	0.3211	128	0.2568	7281	7409	99
2.6943-2.7671	0.3336	142	0.2503	7309	7451	100
2.7671-2.8484	0.2799	149	0.2341	7282	7431	100
2.8484-2.9403	0.2782	153	0.2404	7322	7475	100
2.9403-3.0453	0.3002	147	0.2244	7315	7462	100
3.0453-3.1671	0.2875	165	0.2188	7319	7484	100
3.1671-3.311	0.2581	148	0.2074	7355	7503	100
3.311-3.4853	0.2289	165	0.189	7320	7485	100
3.4853-3.7033	0.1829	151	0.1662	7404	7555	100
3.7033-3.9886	0.1969	158	0.1515	7359	7517	100
3.9886-4.3888	0.1896	155	0.1374	7433	7588	100
4.3888-5.0211	0.1619	132	0.1287	7461	7593	100
5.0211-6.3157	0.1911	160	0.161	7507	7667	100
6.3157-29.3445	0.1425	132	0.1353	7768	7900	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	0.1766	0.0108	0.1553	0.1829	-0.0347	0.1207	0.0317	0.0203	0.1191	0.0205	0.0127	-0.213	0.0652	-0.0169	-0	0.2237	0.0139	0.0227	0.2831	0.0017	0.3421	88.715	-13.0641	22.223
2	0.0469	0.0221	0.0393	0.0541	-0.0315	0.0798	-0.2065	0.1405	0.2321	0.0426	0.0967	-0.065	-0.2249	0.0984	0	0.2662	-0.0353	-0.0252	0.3033	0.0213	0.4512	86.4932	-1.3061	22.0417
3	0.1135	-0.0511	0.0178	0.0487	-0.0468	0.0451	0.0262	0.5412	0.0472	-0.1318	0.0136	-0.171	-0.0067	0.0645	-0	0.3064	-0.0081	0.0398	0.3775	0.032	0.3826	78.6784	-7.6802	9.6641
4	0.1522	-0.1544	-0.0874	0.109	0.085	0.0534	0.0476	0.2675	-0.1777	-0.0352	-0.1416	-0.1802	0.3711	-0.0039	0	0.2866	0.0338	0.0113	0.3115	-0.0502	0.3538	88.6372	-23.7242	15.2042
5	-0.0001	-0.0052	-0.0144	0.0504	-0.0287	0.0247	-0.012	0.1555	-0.0282	-0.2027	0.0197	0.0269	-0.0806	-0.0991	-0.0011	0.1526	-0.0115	0.0374	0.2487	0.0283	0.1391	57.1143	-5.2677	11.9505
6	0.0864	0.059	-0.288	0.2353	-0.2236	0.3863	0.0083	-0.1311	-0.0318	0.0133	-0.0493	-0.0296	0.0175	0.1196	0	0.1839	-0.0083	-0.0047	0.2451	0.0063	0.1888	48.6323	-14.1642	28.9833
7	0.0338	0.0401	-0.0029	0.0372	-0.0277	0.1275	-0.0155	-0.0554	-0.0835	-0.0903	0.012	0.026	0.023	-0.0482	0	0.1261	0.0009	0.0002	0.2025	0.0381	0.1362	47.5462	-5.9256	21.1245
8	0.2094	0.0638	-0.1217	0.0949	0.1033	0.1963	0.1079	-0.0936	0.0153	0.0282	-0.0057	-0.0382	-0.0763	0.0924	-0	0.1817	-0.0236	-0.0002	0.1909	0.0054	0.1698	53.5208	3.5682	34.0504
9	0.0897	0.049	-0.0399	0.0355	0.0146	0.0582	-0.1315	-0.0223	0.0029	0.0847	0.0071	-0.149	-0.1552	0.0055	0	0.3023	-0.007	0.0398	0.2101	-0.0201	0.2293	45.0572	-3.6016	45.238
10	0.2454	0.0182	0.142	0.2903	-0.0196	0.1598	0.1273	0.099	0.0329	-0.0743	-0.0455	0.2027	0.0133	-0.059	-0	0.2101	0.0346	0.0179	0.2743	-0.0295	0.3454	-17.3277	17.3364	10.8576
11	0.0801	0.0191	-0.0347	0.06	0.0238	0.0401	-0.0257	-0.2983	-0.0902	0.1863	0.0681	-0.0264	0.0263	-0.038	0	0.2365	0.0169	0.0408	0.2883	-0.0115	0.3191	-10.0433	13.4107	24.2405
12	0.2432	-0.1788	-0.0981	0.2982	0.0907	0.1434	-0.0879	-0.2012	-0.2493	0.1326	0.042	0.4985	0.2159	-0.2798	-0.0343	0.2031	-0.0514	0.0074	0.3496	0.0092	0.4979	-25.6889	4.8144	17.6643
13	0.0216	0.0241	0.0076	0.027	0.0098	0.0025	-0.0158	-0.0971	-0.1023	0.0168	0.0273	-0.1194	-0.1953	0.1329	-0	0.2867	-0.0542	0.0527	0.3872	-0.0682	0.3658	13.0225	11.4483	18.9183
14	0.0237	0.0073	0.0224	0.0186	0.0284	0.0205	-0.0767	-0.0287	0.1449	0.2059	0.0855	-0.0044	0.023	0.1109	-0	0.1917	-0.0264	0.0025	0.2411	-0.0255	0.2279	15.1791	-4.8383	20.2266
15	0.031	-0.0687	-0.0616	0.409	0.3937	0.3689	0.0444	0.0407	-0.0076	-0.0692	-0.071	0.0237	-0.0288	-0.0917	0	0.1567	0.0024	-0.0051	0.1904	-0.0097	0.1643	14.9798	-2.5934	3.9965
16	0.1343	-0.0462	-0.1087	0.2788	-0.031	0.1827	0.0912	0.0948	0.0457	-0.0713	-0.0249	0.0358	-0.1838	-0.012	-0	0.2516	-0.0027	0.0029	0.2376	-0.0166	0.2224	15.1533	13.0562	-1.0032
17	0.0293	-0.004	-0.0638	0.0265	-0.0053	0.0902	0.0173	0.1874	0.109	-0.1449	0.0035	0.0355	0.0158	0.058	-0	0.1865	-0.0311	0.0285	0.1768	-0.0125	0.1751	23.3796	4.6786	-11.1204
18	0.3506	-0.1917	-0.1194	0.1383	0.1392	0.1742	0.108	0.34	0.0472	-0.8344	0.1495	-0.3741	-0.0393	0.2661	0.5377	1.1122	-0.4156	0.5846	0.6477	-0.4113	0.1989	40.4477	-39.5912	-53.4565
19	0.1105	0.0473	0.1228	0.1509	0.2679	0.495	-0.3426	0.4701	-0.0138	-0.7723	0.337	0.0052	-0.128	-0.1221	0.0568	0.7721	-0.1889	0.1748	0.3861	-0.166	0.2093	33.7094	-38.7758	-44.4628
20	0.0477	0.0098	0.0121	0.0082	0.0341	0.0754	-0.0927	0.0454	-0.2452	-0.3553	0.1406	-0.5641	0.0051	0.1458	-0.0021	0.5187	-0.056	0.2046	0.342	-0.1653	0.5533	45.686	-41.7112	-36.05
21	0.1014	-0.1948	-0.1225	0.518	0.2029	0.141	-0.3203	0.4591	0.0672	-1.2261	0.5544	-0.5043	0.089	0.3472	0.6393	1.1254	-0.4369	0.3746	0.7704	-0.0504	0.3977	46.1298	-28.3245	-50.9674
22	0.0137	-0.0173	-0.0179	0.0053	0.0108	0.0108	-0.0643	-0.1536	-0.0019	-0.2046	0.0154	-0.1306	0.0494	0.1345	-0.0001	0.4084	0.0768	0.0632	0.3569	-0.0458	0.4047	46.8521	-33.9816	-18.1192
23	0.2085	-0.2696	-0.1252	0.3797	0.0994	0.1531	-0.057	-0.1868	0.0698	0.0451	0.1611	-0.3722	-0.0522	0.2267	-0.0125	0.145	-0.0106	0.082	0.2235	0.03	0.2437	48.1176	-15.3938	-14.929
24	0.0509	-0.064	-0.017	0.0442	0.0172	0.0528	0.021	-0.0105	0.0307	-0.0917	0.0174	0.016	0.0944	-0.0343	-0	0.2075	-0.0227	0.0228	0.2636	-0.0172	0.2201	26.2266	-20.6285	1.2126
25	0.0271	-0.049	-0.0178	0.075	0.0047	0.0292	0.1922	0.2112	0.0038	0.0487	0.0788	-0.0471	0.0822	0.0426	-0.0001	0.2743	-0.0288	0.0799	0.2249	-0.0044	0.2662	39.1941	-12.8022	-19.6336
26	0.0197	-0.0425	0.024	0.0565	-0.0424	0.0415	0.0283	0.1371	0.0012	-0.1077	0.1055	0.0975	0.0411	0.0149	-0.0001	0.2311	-0.029	0.0309	0.2017	-0.0117	0.2142	26.6976	-11.41	-21.7487
27	0.0967	-0.0333	0.0141	0.213	-0.008	0.011	-0.0031	0.0277	-0.0078	-0.0856	-0.0562	-0.0929	0.119	0.0067	0	0.2389	-0.0036	0.0286	0.2351	-0.0075	0.2211	35.6171	-22.7219	-14.393
28	0.0484	-0.079	-0.0406	0.127	0.0944	0.041	-0.098	0.0419	-0.2951	-0.1504	0.0422	-0.1035	0.1833	0.1687	-0.0019	0.2743	-0.0056	0.0443	0.2082	-0.0231	0.2177	28.1461	-37.3165	-11.5208
29	0.029	0.0235	-0.0076	0.0621	0.0231	0.0382	-0.1412	0.0747	-0.1362	-0.0836	0.0497	0.0159	0.0459	-0.1745	0	0.4336	-0.0114	0.0315	0.2981	-0.0277	0.3592	31.3101	-35.5879	-18.8191
30	-0.0004	-0.0045	0.0001	0.0178	0.0172	0.0097	-0.0929	0.1034	-0.0041	-0.0142	0.0018	0.1012	0.1511	-0.2018	-0	0.2202	-0.0337	0.0218	0.192	-0.0269	0.2934	17.3426	-30.1547	-3.6184
31	0.0643	0.0111	-0.0799	0.1256	0.0382	0.0677	0.0202	0.017	-0.0824	-0.0679	0.0161	0.0188	0.1407	-0.165	-0	0.2492	-0.0109	0.0057	0.1896	-0.0092	0.2365	18.5894	-26.2586	-3.2198
32	0.0141	0.0074	-0.0069	0.0036	-0.003	0.0022	0.0532	-0.135	0.0282	0.0861	0.0272	0.1648	-0.0024	-0.0676	0	0.7702	0.0126	0.2684	0.5919	-0.0018	0.5964	-3.8793	-25.0814	86.9034
33	0.0953	-0.0209	0.0789	0.195	-0.1023	0.075	0.0347	-0.0877	-0.0772	0.3727	-0.1047	-0.0804	-0.189	-0.0538	0	0.4414	-0.0812	0.0459	0.3028	0.0309	0.2933	15.0355	-32.9633	80.0105
34	0.1349	-0.0858	0.0057	0.0545	-0.0252	0.067	0.0183	0.0569	-0.0259	0.0801	0.0575	0.2584	-0.0829	-0.0937	-0	0.2807	-0.048	0.0609	0.3043	0.0146	0.3622	3.2134	-30.0734	68.8994
35	0.0362	-0.0286	-0.0295	0.0278	0.0179	0.028	-0.0308	0.0711	0.0711	0.4236	0.1393	0.2549	-0.1574	-0.1543	-0.0001	0.5365	0.0535	0.15	0.3534	-0.0422	0.4639	2.6836	-13.9768	75.885
36	-0.0023	-0.0074	-0.0222	0.0059	0.0048	0.0711	0.1802	-0.2787	0.1873	0.626	-0.1004	-0.2131	-0.2567	-0.1623	0	0.8457	-0.0879	-0.0273	0.4025	-0.0549	0.3668	15.8659	-21.3993	90.2684
37	0.018	-0.01	-0.0089	0.0148	0.0065	0.0035	-0.1297	0.1332	-0.0373	-0.096	-0.1587	0.1426	-0.1545	-0.2711	0.0002	0.2858	-0.0174	0.0136	0.4141	-0.0018	0.3838	5.9995	-23.0525	50.3476
38	0.0454	-0.0032	-0.0273	0.0552	0.0444	0.0368	0.1869	0.0501	0.0396	-0.0155	-0.0135	0.1806	-0.2018	-0.1052	0	0.1943	0.0423	0.0232	0.2222	-0.0043	0.2258	13.7742	-6.2669	47.1824
39	0.0684	0.0714	-0.081	0.0519	-0.0684	0.0574	-0.0127	-0.0251	-0.0782	0.0078	-0.0065	0.0459	0.0154	-0.026	0	0.21	-0.0159	0.0016	0.2146	0.0102	0.2035	28.1328	-15.5628	40.3456
40	0.0516	0.0293	0.0269	0.0211	-0.0011	0.0451	0.021	-0.0564	-0.1888	0.0174	-0.0571	0.0672	0.0184	0.2581	0	0.2727	-0.0544	-0.0077	0.252	0.0117	0.2817	35.4764	-15.6986	58.1477
41	0.2392	0.0833	-0.1313	0.2014	-0.1229	0.0942	0.011	-0.0456	0.0477	-0.0018	-0.0176	0.0212	-0.1319	-0.0514	0	0.1615	-0.0289	0.0102	0.2025	0.0166	0.1618	19.3825	-18.9192	44.4271
42	0.0828	0.0487	-0.0336	0.0234	0.0007	0.0165	-0.0516	0.1868	-0.1443	-0.0207	-0.0789	0.0871	0.2225	-0.0929	-0.0024	0.1974	-0.0552	0.0067	0.2412	0.042	0.2478	20.9314	-35.1906	44.2629
43	0.017	0.0082	0.0077	0.016	-0.0603	0.0687	-0.0498	0.0317	-0.0715	0.0887	-0.0412	0.0875	0.1291	0.0289	0	0.3139	-0.0342	0.0172	0.303	0.0328	0.3058	18.9141	-32.0451	51.4041
44	0.0445	0.0147	-0.0475	0.0833	-0.0639	0.078	0.0173	-0.039	-0.0897	0.0445	-0.0111	-0.0577	0.179	0.1317	0	0.2212	-0.008	0.0019	0.1769	0.0278	0.2277	34.5619	-31.3757	36.1036

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 8 through 85 )	A	8 - 85
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 86 through 126 )	A	86 - 126
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 127 through 197 )	A	127 - 197
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 198 through 267 )	A	198 - 267
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 5 through 50 )	B	5 - 50
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 51 through 194 )	B	51 - 194
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 195 through 234 )	B	195 - 234
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 235 through 379 )	B	235 - 379
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 380 through 409 )	B	380 - 409
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 9 through 142 )	C	9 - 142
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 143 through 197 )	C	143 - 197
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 198 through 267 )	C	198 - 267
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 5 through 31 )	D	5 - 31
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 32 through 64 )	D	32 - 64
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 65 through 248 )	D	65 - 248
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 249 through 357 )	D	249 - 357
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 358 through 409 )	D	358 - 409
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 9 through 50 )	E	9 - 50
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 51 through 108 )	E	51 - 108
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 109 through 165 )	E	109 - 165
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 166 through 265 )	E	166 - 265
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 9 through 31 )	F	9 - 31
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 32 through 64 )	F	32 - 64
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 65 through 102 )	F	65 - 102
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 103 through 127 )	F	103 - 127
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 128 through 165 )	F	128 - 165
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 166 through 258 )	F	166 - 258
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 259 through 293 )	F	259 - 293
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 294 through 336 )	F	294 - 336
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 337 through 357 )	F	337 - 357
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 358 through 407 )	F	358 - 407
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 8 through 22 )	G	8 - 22
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 23 through 108 )	G	23 - 108
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 109 through 165 )	G	109 - 165
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 166 through 217 )	G	166 - 217
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 218 through 266 )	G	218 - 266
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 9 through 31 )	H	9 - 31
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 32 through 64 )	H	32 - 64
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 65 through 140 )	H	65 - 140
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 141 through 179 )	H	141 - 179
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 180 through 258 )	H	180 - 258
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 259 through 293 )	H	259 - 293
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 294 through 336 )	H	294 - 336
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 337 through 408 )	H	337 - 408

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