PDB-5ujw: Crystal structure of triosephosphate isomerase from Francisella t...

ID or keywords:

Entry

Database: PDB / ID: 5ujw

Title

Crystal structure of triosephosphate isomerase from Francisella tularensis subsp. tularensis SCHU S4

Components

Triosephosphate isomerase

Keywords

ISOMERASE / Structural Genomics / The Center for Structural Genomics of Infectious Diseases / TIM / CSGID

Function / homology

Function and homology information

triose-phosphate isomerase / triose-phosphate isomerase activity / glyceraldehyde-3-phosphate biosynthetic process / glycerol catabolic process / gluconeogenesis / glycolytic process / cytosol
Similarity search - Function

Biological species

Francisella tularensis subsp. tularensis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.65 Å

Authors

Chang, C. / Maltseva, N. / Kim, Y. / Shatsman, S. / Joachimiak, A. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To Be Published
Title: Crystal structure of triosephosphate isomerase from Francisella tularensis subsp. tularensis SCHU S4
Authors: Chang, C. / Maltseva, N. / Kim, Y. / Shatsman, S. / Joachimiak, A. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Jan 19, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 8, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 4, 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
Revision 1.3	Nov 6, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5ujw.cif.gz	566.1 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5ujw_validation.pdf.gz	520.7 KB	Display	wwPDB validaton report
Full document	5ujw_full_validation.pdf.gz	548.5 KB	Display
Data in XML	5ujw_validation.xml.gz	54.6 KB	Display
Data in CIF	5ujw_validation.cif.gz	74.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uj/5ujw ftp://data.pdbj.org/pub/pdb/validation_reports/uj/5ujw	HTTPS FTP

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Related structure data

Related structure data	1treS S: Starting model for refinement
Similar structure data	4o54-1 6nee-d 4hhp-d 1zco-d 1sw0-d 4jeq-1 4o50-1 2oma-d 2v0t-2 8tim-d 3q37-2 4bi5-6 5i3f-1 4ohq-d 6zmm-d 6nlh-3 2i9e-2 7tim-d 6nxw-1 4bi5-10 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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-IDP02082

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (9) #70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: Triosephosphate isomerase

B: Triosephosphate isomerase

C: Triosephosphate isomerase

D: Triosephosphate isomerase

E: Triosephosphate isomerase

F: Triosephosphate isomerase

hetero molecules

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

1

A: Triosephosphate isomerase

B: Triosephosphate isomerase

hetero molecules

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

2

C: Triosephosphate isomerase

D: Triosephosphate isomerase

hetero molecules

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

3

E: Triosephosphate isomerase

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

4

F: Triosephosphate isomerase

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

Unit cell

Length a, b, c (Å)	76.724, 136.965, 84.602
Angle α, β, γ (deg.)	90.000, 89.980, 90.000
Int Tables number	3
Space group name H-M	P121

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Triosephosphate isomerase / TPI / Triose-phosphate isomerase Mass: 27870.287 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4) (bacteria) Strain: SCHU S4 / Schu 4 / Gene: tpiA, FTT_0080 / Plasmid: pMCSG28 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) References: UniProt: Q5NII7, triose-phosphate isomerase

#1: Protein

Triosephosphate isomerase / TPI / Triose-phosphate isomerase

Mass: 27870.287 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4) (bacteria)
Strain: SCHU S4 / Schu 4 / Gene: tpiA, FTT_0080 / Plasmid: pMCSG28
Production host:

Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: Q5NII7, triose-phosphate isomerase

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Non-polymers , 5 types, 148 molecules

#2: Chemical	ChemComp-13P / 1,3-DIHYDROXYACETONEPHOSPHATE Mass: 170.058 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₇O₆P
#3: Chemical	ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL Mass: 60.095 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O / Comment: alkaloid*YM
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-CIT / CITRIC ACID Mass: 192.124 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₈O₇
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 142 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.68 Å³/Da / Density % sol: 54.04 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5 / Details: 0.1M Sodium Citrate, 10% PEG4000, 20% iso-propanol

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-BM / Wavelength: 0.97904 Å

Detector

Type: ADSC QUANTUM 210r / Detector: CCD / Date: Dec 12, 2013

Radiation

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

Radiation wavelength

Wavelength: 0.97904 Å / Relative weight: 1

Reflection twin

Operator: h,-k,-l / Fraction: 0.5

Reflection

Resolution: 2.65→50 Å / Num. obs: 50936 / % possible obs: 98.8 % / Redundancy: 2.7 % / R_merge(I) obs: 0.111 / R_pim(I) all: 0.081 / R_rim(I) all: 0.138 / Χ²: 0.799 / Net I/σ(I): 7.4 / Num. measured all: 137054

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.65-2.7	2.7	0.539	2554	0.59	0.399	0.672	1.254	99.5
2.7-2.74	2.7	0.409	2519	0.821	0.303	0.51	0.573	99.5
2.74-2.8	2.7	0.332	2569	0.865	0.249	0.416	0.555	99.5
2.8-2.85	2.7	0.315	2547	0.887	0.235	0.395	0.6	99.4
2.85-2.92	2.7	0.264	2571	0.867	0.199	0.332	0.595	99.5
2.92-2.98	2.7	0.258	2537	0.865	0.192	0.322	0.615	99.5
2.98-3.06	2.7	0.216	2583	0.883	0.162	0.27	0.606	99.5
3.06-3.14	2.7	0.186	2538	0.921	0.142	0.235	0.686	99.2
3.14-3.23	2.7	0.165	2548	0.918	0.126	0.208	0.714	99.2
3.23-3.34	2.7	0.144	2562	0.915	0.109	0.181	0.732	99.2
3.34-3.46	2.7	0.143	2523	0.892	0.109	0.181	1.016	98.9
3.46-3.6	2.7	0.121	2538	0.916	0.092	0.153	1.018	99.1
3.6-3.76	2.6	0.106	2551	0.916	0.081	0.134	0.881	98.6
3.76-3.96	2.6	0.095	2531	0.924	0.073	0.12	0.905	98.8
3.96-4.21	2.6	0.08	2574	0.948	0.061	0.102	0.741	98.7
4.21-4.53	2.7	0.073	2553	0.95	0.055	0.092	0.729	99.1
4.53-4.99	2.7	0.068	2575	0.961	0.05	0.085	0.68	99.6
4.99-5.71	2.8	0.072	2579	0.963	0.053	0.09	0.7	99.9
5.71-7.19	2.8	0.09	2572	0.947	0.065	0.112	0.894	99.1
7.19-50	2.8	0.116	2412	0.946	0.079	0.141	1.52	91.2

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Processing

Software

Name	Version	Classification
PHENIX	dev_2650	refinement
SCALEPACK		data scaling
PDB_EXTRACT	3.22	data extraction
HKL-3000		phasing
MOLREP		phasing
HKL-3000		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1TRE.pdb

1tre

Resolution: 2.65→32.579 Å / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 28.54 / Stereochemistry target values: TWIN_LSQ_F

	R_factor	Num. reflection	% reflection
R_free	0.2519	2469	5.02 %
R_work	0.2164	46699	-
obs	0.2248	49161	96.97 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 154.43 Å² / B_iso mean: 43.3274 Å² / B_iso min: 2.62 Å²

Refinement step

Cycle: final / Resolution: 2.65→32.579 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11144	0	45	142	11331
B_iso mean	-	-	38.38	26.28	-
Num. residues	-	-	-	-	1482

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	11305
X-RAY DIFFRACTION	f_angle_d	0.569	15274
X-RAY DIFFRACTION	f_chiral_restr	0.043	1830
X-RAY DIFFRACTION	f_plane_restr	0.003	1955
X-RAY DIFFRACTION	f_dihedral_angle_d	3.426	6875

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 17

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.652-2.7061	0.4016	125	0.3325	2231	2356	76
2.7061-2.7649	0.3575	147	0.3299	2641	2788	91
2.7649-2.8292	0.3145	168	0.2996	2805	2973	93
2.8292-2.8999	0.3137	179	0.2926	2696	2875	93
2.8999-2.9782	0.3335	150	0.2892	2824	2974	94
2.9782-3.0657	0.311	135	0.2794	2807	2942	95
3.0657-3.1646	0.3747	119	0.2593	2820	2939	95
3.1646-3.2775	0.2917	147	0.2516	2787	2934	94
3.2775-3.4086	0.2602	147	0.2406	2798	2945	94
3.4086-3.5634	0.3315	121	0.2281	2799	2920	94
3.5634-3.7509	0.2521	166	0.2198	2740	2906	93
3.7509-3.9854	0.2305	139	0.1952	2806	2945	94
3.9854-4.2921	0.1929	113	0.1851	2834	2947	95
4.2921-4.7224	0.1893	115	0.1683	2839	2954	95
4.7224-5.4018	0.2014	166	0.1678	2797	2963	94
5.4018-6.7909	0.2511	131	0.216	2836	2967	95
6.7909-28.7653	0.2281	157	0.204	2639	2796	86

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	0.5986	-0.449	-0.029	0.7805	-0.0151	0.57	0.0934	-0.2422	0.1189	-0.0394	-0.1125	-0.0118	0.2357	0.0734	0.0202	0.1826	-0.0363	0.0273	0.2359	0.0396	0.2953	3.4973	-7.2666	-13.4799
2	1.0682	-0.5961	0.6233	2.0721	-0.8089	0.4895	-0.2282	-0.4969	0.3648	0.3719	0.215	0.2136	-0.2305	-0.1342	-0.0329	0.136	-0.0086	-0.0704	0.2592	-0.0368	0.3617	-1.494	12.98	-14.3236
3	0.5262	0.027	-0.1794	0.7256	0.1219	0.8786	-0.1142	0.2064	0.0005	0.1183	0.0459	-0.1117	-0.0646	0.1354	0.0214	0.1232	0.0268	-0.0216	0.2409	0.0283	0.2473	10.1613	7.7255	-26.4111
4	1.792	0.1333	0.3815	1.3165	-0.1105	1.6437	0.1258	0.0064	-0.321	0.0198	0.1722	-0.3543	-0.0161	0.2204	-0.0884	0.0403	0.0379	-0.0059	0.2327	0.0348	0.2887	16.3962	5.4431	-26.5948
5	0.1804	0.2798	-0.1616	0.689	-0.023	0.3712	-0.0755	0.055	-0.2342	0.1236	0.253	0.0123	0.0147	0.3776	-0.0805	0.1555	0.112	0.0218	0.5023	-0.0594	0.3161	24.2519	-0.3916	-30.9481
6	1.7848	0.0666	0.3846	1.3536	0.0222	1.3072	-0.1292	-0.1828	0.1264	0.0904	-0.2103	-0.1639	0.0661	0.2684	-0.7145	0.1039	0.1319	-0.0363	0.5905	-0.0513	0.2258	22.5358	0.726	-22.7311
7	0.7236	0.1706	-0.3363	0.0411	-0.0755	2.5068	-0.117	-0.1476	-0.3955	0.0749	0.0519	0.4194	0.2213	0.4173	0.1011	0.3209	0.1538	-0.0089	0.2247	0.0512	0.4134	15.3762	-13.5256	-21.8285
8	0.5712	0.0832	0.2021	0.0658	0.1017	0.5888	-0.0537	-0.1985	0.0222	-0.099	-0.036	0.1275	-0.0289	-0.2498	-0.7275	0.2547	0.0378	-0.0704	0.6842	-0.0374	-0.2	-17.2836	12.142	-8.6142
9	0.4592	0.2144	0.117	0.2217	-0.1941	0.4741	-0.1796	-0.1558	-0.0785	0.103	-0.0041	0.1055	0.0243	-0.4119	0.0661	0.1862	0.0112	-0.0197	0.4549	-0.0303	0.1743	-17.0748	4.4457	-12.3599
10	4.5578	-1.8691	-1.4821	1.251	0.5207	1.5406	0.1009	-0.2772	-0.5995	-0.2008	-0.1706	0.3287	0.4808	0.3177	-0.0106	0.2526	-0.0512	-0.0662	0.2912	0.0453	0.1777	-9.1039	-2.0367	-22.7407
11	0.2062	0.3757	0.1711	0.8982	-0.0692	0.7196	-0.1335	0.2554	0.189	-0.0675	0.2803	0.2886	-0.0959	-0.2121	0.0374	0.1546	0.0568	-0.0548	0.3475	-0.0157	0.1241	-16.8543	8.1665	-25.8073
12	0.7251	0.3822	0.0786	2.1426	0.794	0.9799	-0.0772	0.133	-0.1559	-0.3062	0.1844	-0.0585	-0.0808	0.0228	-0.081	0.1388	0.0252	-0.0609	0.4127	0.0475	0.1853	-23.9748	17.2557	-32.0714
13	1.8191	1.4146	-0.6403	1.0992	-0.4989	0.2286	0.0578	-0.0342	0.2665	0.3085	0.0234	0.2461	-0.192	-0.1216	-0.0502	0.4716	0.0562	0.0398	0.2261	-0.021	0.3287	-20.4304	29.2935	-20.3515
14	0.3113	-0.4791	-0.5742	0.7445	0.8117	1.3252	-0.1849	-0.1616	0.1095	0.2334	-0.1017	0.6525	-0.3512	-0.2428	0.167	0.3924	0.0361	-0.1016	0.4668	-0.0029	0.3081	-32.2063	22.0497	-28.2973
15	0.8852	0.3066	0.6194	0.1536	-0.12	2.5626	-0.0304	-0.1869	-0.3786	0.1933	0.1252	-0.2058	0.4736	-0.1181	-0.2382	0.2975	0.1133	-0.0309	0.2743	-0.0525	0.3599	-30.9887	15.5363	-22.5842
16	0.9171	0.3071	0.41	0.7639	0.1755	0.1834	0.037	-0.3161	0.0895	0.1953	-0.044	0.0786	-0.1995	-0.6985	0.0481	0.277	0.1316	0.0621	0.4449	-0.0686	0.2808	-26.9946	19.9146	-9.1642
17	1.1707	-0.0433	-0.1012	0.011	-0.0355	0.2729	-0.1699	-0.0193	-0.2192	0.1822	0.0174	-0.0143	0.0284	0.1382	0.0565	0.2258	-0.0038	0.0295	0.0497	0.0476	0.4444	-32.5994	-24.7725	-22.8461
18	1.2239	0.2131	-0.0884	1.4971	-0.1679	1.2134	-0.0055	0.2306	0.3468	-0.0831	-0.0713	-0.0778	-0.575	0.0555	0.1438	0.2502	-0.0047	0.012	0.2667	0.0038	0.3258	-34.0308	-20.0217	-29.9864
19	4.4854	0.0334	-1.5664	0.7883	0.3715	1.6073	-0.0981	0.3879	0.1961	-0.5402	0.2528	-0.2141	-0.0007	-0.2567	-0.0169	0.3081	-0.0241	-0.0889	0.1417	0.0705	0.3644	-37.2714	-26.304	-33.5858
20	0.7064	0.2165	-0.3262	0.5661	0.0955	0.2182	-0.0141	-0.0988	-0.0188	-0.1175	-0.1893	-0.1506	0.1053	-0.1376	0.0494	0.1766	0.0167	0.0448	0.2066	0.0016	0.1492	-36.9434	-39.8601	-23.734
21	0.528	0.3319	0.2699	0.5929	-0.3728	1.2257	-0.019	-0.1288	0.0542	0.0639	-0.0804	-0.2546	0.0117	-0.0401	0.1045	0.0826	0.0172	0.1146	0.2189	0.0419	0.2401	-26.8115	-39.7348	-17.7871
22	0.428	-0.1509	0.1614	0.6102	-0.1688	0.0814	0.2262	0.0412	-0.1813	-0.0077	-0.0234	-0.1629	-0.037	0.3276	0.578	0.0629	0.0058	0.1081	0.379	0.0518	0.3627	-18.9662	-42.3262	-15.7394
23	0.43	-0.189	-0.076	1.7581	-0.6626	0.5071	-0.0783	-0.0595	0.1419	0.2972	0.1063	0.0817	-0.1562	0.393	0.0504	0.096	-0.0157	-0.0718	0.3261	-0.0469	0.2512	-18.8202	-30.022	-11.1024
24	1.8464	0.0657	-0.5739	2.0652	0.402	0.3409	0.2193	0.1007	0.1852	-0.2657	-0.2935	0.0418	-0.2018	0.3002	0.0381	0.1952	0.0054	-0.0424	0.4081	0.0565	0.1201	-13.1714	-33.4262	-22.3406
25	2.4626	0.7867	0.0707	3.5993	0.0953	2.9072	-0.1477	0.3396	0.3326	0.0471	-0.0443	-0.1386	-0.6134	0.2793	0.0127	0.2347	-0.0351	-0.0269	0.2072	0.0373	0.2261	-19.9204	-19.5185	-16.3258
26	0.4326	0.1698	0.0796	1.1295	0.1069	0.6168	0.0106	-0.1297	-0.0286	-0.1292	0.0242	-0.0849	-0.0851	0.06	-0.0159	0.182	-0.0597	-0.0597	0.2065	0.0906	0.6043	-25.9104	-16.253	-23.4597
27	2.4657	0.0163	-0.3553	0.656	-0.1633	0.7915	-0.0492	-0.4302	-0.0669	-0.7187	-0.0765	0.1707	-0.3782	-0.2172	-0.0918	0.3502	0.0017	0.0737	0.2695	-0.0539	0.3277	-53.883	-43.0812	-33.3462
28	0.6174	0.0873	-0.1133	0.2745	-0.3197	0.3157	-0.0687	0.241	0.367	-0.2236	-0.0268	-0.0127	-0.091	-0.339	0.0527	0.1492	-0.0295	0.0267	0.3259	-0.0207	0.2101	-53.9672	-34.1471	-28.6113
29	0.656	-0.7266	0.4724	0.8372	-0.226	2.0323	-0.0884	0.0003	-0.2146	-0.0509	0.0862	-0.2639	0.1222	-0.616	-0.0338	0.1034	-0.0453	0.0534	0.2591	0.0026	0.3668	-55.2464	-39.4553	-16.1472
30	0.1869	-0.5747	-0.0597	2.1114	0.3567	0.0952	-0.0996	0.0826	-0.156	0.0255	-0.1361	0.3836	0.2282	-0.0597	0.1255	0.3439	-0.1706	0.0178	0.4609	0.0621	0.2984	-58.5625	-54.2756	-8.1029
31	1.3877	0.3574	0.4197	1.4166	0.1144	1.7571	0.1417	0.0115	-0.095	-0.0867	0.147	0.0328	0.3056	-0.1669	0.1021	0.153	-0.1845	0.0458	0.1956	-0.0304	0.4586	-61.9157	-48.5958	-16.0023
32	0.4231	-0.0078	-0.1194	0.4234	-0.0768	0.2468	-0.0845	0.2485	-0.1058	-0.0732	0.0696	0.0633	0.2926	-0.2347	0.004	0.237	-0.1211	0.078	0.3957	-0.0344	0.3451	-67.799	-50.7378	-24.6433
33	0.4595	0.2942	-0.2238	0.8091	0.1774	0.3714	0.1222	0.0662	-0.0134	0.2784	0.0784	0.1628	0.7847	0.2178	-0.0624	0.9384	0.1405	-0.1252	0.2575	0.0085	0.3602	-31.7586	-83.2569	-5.9531
34	0.3624	-0.1783	-0.296	0.7579	-0.318	0.6285	0.1778	0.0205	0.2365	0.0005	-0.214	-0.356	0.3652	0.3404	-0.0954	0.4527	0.1391	0.0643	0.4072	0.0023	0.2793	-22.5522	-67.7138	-9.0867
35	2.4538	0.6174	0.287	0.8218	0.0746	0.0311	0.2214	0.2331	0.292	-0.0276	-0.1061	0.1128	0.872	0.4722	-0.1346	0.744	0.1667	0.056	0.4613	-0.0366	0.3231	-20.2461	-77.2908	-20.9272
36	0.2853	0.3455	0.127	0.4137	0.2034	0.6699	0.1825	0.1044	-0.013	0.0262	-0.0275	-0.4185	-0.3698	0.1518	-0.0081	0.968	-0.0286	0.0883	0.3481	0.007	0.5259	-69.1922	-80.1735	-30.7637
37	0.5064	-0.4335	-0.126	0.7296	-0.0096	0.0726	-0.2553	0.1339	0.4504	-0.3012	0.3554	0.0016	-0.5214	0.1066	-0.0641	0.8445	-0.1415	-0.085	0.2982	0.0453	0.4913	-67.3249	-86.245	-43.3033
38	0.4791	0.1305	-0.2994	0.2734	-0.2632	0.367	0.0945	-0.0038	-0.0355	0.1885	-0.0348	-0.0091	-0.4744	0.3038	-0.0103	0.5054	-0.1017	-0.0625	0.3274	0.0033	0.3266	-58.7391	-100.2136	-30.9463
39	1.1541	-0.678	-0.2258	0.8073	0.2584	1.1817	0.2132	0.1646	-0.0719	-0.0662	-0.138	0.129	-0.328	0.281	-0.1306	1.0747	-0.0791	-0.0625	0.4239	-0.0529	0.2427	-60.518	-85.2554	-18.9235

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 2 through 62 )	A	2 - 62
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 63 through 83 )	A	63 - 83
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 84 through 143 )	A	84 - 143
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 144 through 177 )	A	144 - 177
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 178 through 193 )	A	178 - 193
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 194 through 212 )	A	194 - 212
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 213 through 253 )	A	213 - 253
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 1 through 22 )	B	1 - 22
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 23 through 70 )	B	23 - 70
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 71 through 83 )	B	71 - 83
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 84 through 125 )	B	84 - 125
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 126 through 164 )	B	126 - 164
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 165 through 178 )	B	165 - 178
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 179 through 195 )	B	179 - 195
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 196 through 212 )	B	196 - 212
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 213 through 249 )	B	213 - 249
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 2 through 14 )	C	2 - 14
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 15 through 42 )	C	15 - 42
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 43 through 60 )	C	43 - 60
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 61 through 103 )	C	61 - 103
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 104 through 133 )	C	104 - 133
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 134 through 159 )	C	134 - 159
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 160 through 195 )	C	160 - 195
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 196 through 207 )	C	196 - 207
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 208 through 227 )	C	208 - 227
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 228 through 253 )	C	228 - 253
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 2 through 20 )	D	2 - 20
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 21 through 84 )	D	21 - 84
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 85 through 125 )	D	85 - 125
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 126 through 149 )	D	126 - 149
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 150 through 177 )	D	150 - 177
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 178 through 253 )	D	178 - 253
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 2 through 103 )	E	2 - 103
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 104 through 177 )	E	104 - 177
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 178 through 253 )	E	178 - 253
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 2 through 49 )	F	2 - 49
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 50 through 93 )	F	50 - 93
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 94 through 213 )	F	94 - 213
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 214 through 253 )	F	214 - 253

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