PDB-8ur2: Crystal Structure of macrophage migration inhibitory factor (MIF)...

ID or keywords:

Entry

Database: PDB / ID: 8ur2

Title

Crystal Structure of macrophage migration inhibitory factor (MIF) from Trichomonas vaginalis (I41 form)

Components

MACROPHAGE MIGRATION INHIBITORY FACTOR

Keywords

CYTOKINE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / macrophage migration inhibitory factor

Function / homology

Function and homology information

phenylpyruvate tautomerase / L-dopachrome isomerase / phenylpyruvate tautomerase activity / cytokine activity / extracellular space
Similarity search - Function

Biological species

Trichomonas vaginalis G3 (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Seattle Structural Genomics Center for Infectious Disease / Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	75N93022C00036	United States
National Institutes of Health/Office of the Director	S10OD030394	United States

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2024
Title: Structures of Trichomonas vaginalis macrophage migratory inhibitory factor.
Authors: Srivastava, A. / Nair, A. / Dawson, O.C.O. / Gao, R. / Liu, L. / Craig, J.K. / Battaile, K.P. / Harmon, E.K. / Barrett, L.K. / Van Voorhis, W.C. / Subramanian, S. / Myler, P.J. / Lovell, S. ...

History

Deposition	Oct 25, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 8, 2023	Provider: repository / Type: Initial release
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection / Category: atom_site / chem_comp_atom / chem_comp_bond Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2
Revision 2.1	Dec 11, 2024	Group: Database references / Structure summary / Category: citation / citation_author / pdbx_entry_details Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8ur2.cif.gz	260.5 KB	Display	PDBx/mmCIF format
PDB format	pdb8ur2.ent.gz	210.3 KB	Display	PDB format
PDBx/mmJSON format	8ur2.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ur/8ur2 ftp://data.pdbj.org/pub/pdb/validation_reports/ur/8ur2	HTTPS FTP

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Related structure data

Related structure data	8ur4C 8uz4C C: citing same article (ref.)
Similar structure data	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
Related items in Molecule of the Month	#102 - Jun 2008 Lactate Dehydrogenase similarity (1) #263 - Nov 2021 Acetohydroxyacid Synthase similarity (1)

Deposited unit

A: MACROPHAGE MIGRATION INHIBITORY FACTOR

B: MACROPHAGE MIGRATION INHIBITORY FACTOR

C: MACROPHAGE MIGRATION INHIBITORY FACTOR

D: MACROPHAGE MIGRATION INHIBITORY FACTOR

E: MACROPHAGE MIGRATION INHIBITORY FACTOR

F: MACROPHAGE MIGRATION INHIBITORY FACTOR

hetero molecules

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

1

A: MACROPHAGE MIGRATION INHIBITORY FACTOR

B: MACROPHAGE MIGRATION INHIBITORY FACTOR

C: MACROPHAGE MIGRATION INHIBITORY FACTOR

hetero molecules

defined by author&software
Evidence: gel filtration
44.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: MACROPHAGE MIGRATION INHIBITORY FACTOR

E: MACROPHAGE MIGRATION INHIBITORY FACTOR

F: MACROPHAGE MIGRATION INHIBITORY FACTOR

defined by author&software
44.5 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	118.390, 118.390, 106.656
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	80
Space group name H-M	I4₁

Components on special symmetry positions

ID	Model	Components
1	1	B-201- IOD

#1: Protein	MACROPHAGE MIGRATION INHIBITORY FACTOR Mass: 14842.798 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trichomonas vaginalis G3 (eukaryote) / Gene: TVAG_219770 / Plasmid: TrvaA.00834.a.UX1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A2DXT4
#2: Chemical	ChemComp-IOD / IODIDE ION Mass: 126.904 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: I
#3: Chemical	ChemComp-PYR / PYRUVIC ACID Mass: 88.062 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₄O₃ / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 167 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.1 Å³/Da / Density % sol: 41.38 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Morpheus B12: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Tris/BICINE, pH 8.5, 30 mM NaF, 30 mM NaBr and 30 mM NaI. TrvaA.00834.a.UX1.PW39224 at 35.4 mg/mL. 5 mM sodium ...Details: Morpheus B12: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Tris/BICINE, pH 8.5, 30 mM NaF, 30 mM NaBr and 30 mM NaI. TrvaA.00834.a.UX1.PW39224 at 35.4 mg/mL. 5 mM sodium pyruvate added to the protien prior to crystallization. Plate: 13618 well B12 drop 2, Puck: PSL-0111, Cryo: Direct

Crystal

Density Matthews: 2.1 Å³/Da / Density % sol: 41.38 %

Crystal grow

Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Morpheus B12: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Tris/BICINE, pH 8.5, 30 mM NaF, 30 mM NaBr and 30 mM NaI. TrvaA.00834.a.UX1.PW39224 at 35.4 mg/mL. 5 mM sodium ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSLS-II / Beamline: 19-ID / Wavelength: 0.9795 Å
Detector	Type: DECTRIS EIGER2 XE 9M / Detector: PIXEL / Date: Oct 8, 2023
Radiation	Monochromator: Double Crystal Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.9→83.71 Å / Num. obs: 57827 / % possible obs: 100 % / Redundancy: 13.6 % / CC_1/2: 0.999 / R_merge(I) obs: 0.075 / R_pim(I) all: 0.021 / R_rim(I) all: 0.078 / Χ²: 1.02 / Net I/σ(I): 16.6 / Num. measured all: 787413
Reflection shell	Resolution: 1.9→1.95 Å / % possible obs: 100 % / Redundancy: 13.6 % / R_merge(I) obs: 1.619 / Num. measured all: 58149 / Num. unique obs: 4271 / CC_1/2: 0.637 / R_pim(I) all: 0.454 / R_rim(I) all: 1.682 / Χ²: 1.06 / Net I/σ(I) obs: 1.8

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Processing

Software

Name	Version	Classification
PHENIX	(1.21rc1_5127: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.9→83.71 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.4 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2297	2990	5.18 %
R_work	0.192	-	-
obs	0.1939	57681	99.75 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 1.9→83.71 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4713	0	7	167	4887

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	4809
X-RAY DIFFRACTION	f_angle_d	0.909	6486
X-RAY DIFFRACTION	f_dihedral_angle_d	12.096	1705
X-RAY DIFFRACTION	f_chiral_restr	0.067	739
X-RAY DIFFRACTION	f_plane_restr	0.007	830

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.9-1.93	0.3833	145	0.3407	2599	X-RAY DIFFRACTION	100
1.93-1.96	0.3408	127	0.2943	2620	X-RAY DIFFRACTION	100
1.96-2	0.3206	172	0.26	2561	X-RAY DIFFRACTION	100
2-2.04	0.2795	150	0.2429	2587	X-RAY DIFFRACTION	100
2.04-2.08	0.2595	140	0.2306	2592	X-RAY DIFFRACTION	100
2.08-2.13	0.2421	130	0.2214	2632	X-RAY DIFFRACTION	100
2.13-2.17	0.2535	136	0.2088	2609	X-RAY DIFFRACTION	100
2.18-2.23	0.2209	152	0.2067	2572	X-RAY DIFFRACTION	100
2.23-2.29	0.2383	138	0.2073	2611	X-RAY DIFFRACTION	100
2.29-2.36	0.2392	130	0.2129	2629	X-RAY DIFFRACTION	100
2.36-2.43	0.2422	127	0.2175	2605	X-RAY DIFFRACTION	100
2.43-2.52	0.291	160	0.2015	2592	X-RAY DIFFRACTION	100
2.52-2.62	0.2559	152	0.2123	2613	X-RAY DIFFRACTION	100
2.62-2.74	0.2581	139	0.1999	2608	X-RAY DIFFRACTION	100
2.74-2.88	0.2544	153	0.2105	2602	X-RAY DIFFRACTION	100
2.88-3.07	0.307	113	0.2264	2629	X-RAY DIFFRACTION	100
3.07-3.3	0.2352	131	0.1966	2630	X-RAY DIFFRACTION	100
3.3-3.63	0.2161	154	0.1887	2583	X-RAY DIFFRACTION	100
3.63-4.16	0.1854	156	0.1627	2601	X-RAY DIFFRACTION	100
4.16-5.24	0.1949	132	0.148	2635	X-RAY DIFFRACTION	99
5.24-83.71	0.2157	153	0.1874	2581	X-RAY DIFFRACTION	97

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	7.0619	2.1489	0.5095	6.6446	-1.0441	6.1897	0.1466	0.0652	-0.0232	0.2151	-0.0299	-0.3512	-0.0735	0.5231	-0.0818	0.3137	0.0527	0.071	0.2827	-0.0441	0.3898	28.2228	9.2471	33.0844
2	4.6343	2.6517	6.0326	5.1548	3.0762	8.9381	-0.4759	0.0677	1.1044	-0.0805	0.1902	0.0991	-1.0888	0.8792	0.1081	0.3311	-0.0233	0.1023	0.4026	-0.0816	0.5733	29.3107	17.9028	33.4761
3	3.7636	1.96	-1.2971	4.2084	-0.7516	3.9679	-0.0411	-0.3609	0.3069	0.0436	0.0152	-0.1249	-0.3233	0.3616	0.0578	0.2573	0.0479	0.0474	0.3341	-0.0461	0.3965	26.0117	7.5419	34.5071
4	1.8174	0.0916	2.6556	6.8368	-0.7101	7.6483	-0.138	-1.1635	0.2114	0.3279	-0.0483	-1.1546	0.5851	0.9176	0.1354	0.4132	0.1406	-0.0618	0.5779	-0.0581	0.5856	34.5297	6.4103	40.6493
5	6.935	3.5532	3.153	7.4864	0.2321	7.2704	0.2981	-1.0874	0.9518	0.6597	0.1528	-0.1165	-0.1137	0.9975	-0.3603	0.4034	0.0873	0.0615	0.5841	-0.169	0.3537	26.6479	14.3691	44.3476
6	2.409	2.4168	1.023	4.4414	1.2041	4.0089	-0.2003	-0.3419	-0.5826	0.5287	0.1506	0.2599	0.3193	0.5706	0.0289	0.506	0.1298	0.0798	0.4319	0.036	0.3778	25.7861	5.8028	42.3911
7	9.3138	4.9695	-6.4245	2.9718	-3.4462	4.4982	0.537	-0.8048	0.4896	-0.0448	0.4444	-0.4381	0.343	1.2205	-0.997	0.7846	0.0065	0.1221	0.9321	-0.1865	1.0343	49.7191	5.2931	33.9898
8	3.5235	-2.0017	-0.7948	3.7533	-0.4508	6.3253	-0.2291	0.0251	0.0323	0.1755	0.2928	0.0009	-0.0162	-0.1231	-0.0629	0.2283	-0.0364	0.0164	0.3307	0.004	0.3969	35.8013	-0.567	22.5503
9	3.6624	-4.5097	3.077	6.0387	-4.1704	3.9449	0.4346	0.7055	-0.5349	-0.6597	-0.0118	0.0427	0.5575	0.5411	-0.4343	0.3362	-0.0079	0.0548	0.4135	-0.0695	0.4524	41.1716	-5.125	17.0865
10	3.5424	-1.4939	-0.381	7.5675	2.1878	2.1303	-0.0583	-0.0821	-0.0037	0.0365	0.1967	-0.1372	0.1573	0.253	-0.1232	0.2444	-0.0074	0.0476	0.3292	0.0118	0.3071	38.7227	0.5555	25.9665
11	4.0425	-3.9573	4.0945	4.1565	-4.0684	4.0945	-0.1855	-0.1603	-0.1115	0.0607	0.21	-0.7953	0.0017	0.6652	0.164	0.3412	-0.0377	0.0466	0.5243	-0.0373	0.5536	49.3158	1.1885	23.6176
12	3.7598	-3.0606	3.1872	6.6541	-4.544	6.2457	-0.1116	0.0135	0.4906	0.0357	0.258	-0.0875	-0.0655	-0.294	0.0285	0.2512	-0.0532	0.026	0.3318	-0.0325	0.4451	43.4918	7.2764	26.6068
13	3.488	0.4234	1.5677	1.4224	-1.7244	7.2674	-0.2441	-0.1313	0.0276	0.1985	-0.0138	-0.0607	-0.559	0.1216	0.2659	0.3289	0.0422	0.0066	0.2349	0.0025	0.4135	23.2599	-5.7932	30.8018
14	7.3888	-4.6311	5.7573	4.3729	-4.4956	5.5796	-0.0974	-0.4927	-0.2757	0.0763	0.339	0.36	-0.1137	-1.1513	-0.3149	0.3059	-0.0478	0.0694	0.3127	0.0425	0.4218	16.4065	-10.0071	35.0127
15	6.4125	4.4836	-5.739	5.2385	-5.8297	6.7278	0.4329	-0.8646	0.0734	0.9171	-0.4569	-0.0953	-1.2453	0.5391	0.0665	0.3847	-0.0003	0.0312	0.442	-0.0102	0.4225	20.6344	-4.985	41.1223
16	2.6676	-2.1489	-3.3904	8.3507	-0.7266	7.2233	0.0547	0.5847	-0.0806	-0.7312	-0.2691	0.0841	0.0536	-0.1383	0.2155	0.308	-0.0192	0.0273	0.3283	-0.0644	0.3903	30.3494	-10.228	19.3053
17	7.6196	-1.0404	0.8473	2.1401	1.9309	5.1239	-0.1169	-1.4679	-0.0592	0.2722	0.35	-0.3945	-0.9689	-0.0797	0.0453	0.3275	0.041	0.0305	0.5519	0.1047	0.4557	30.3455	-9.4529	38.1186
18	8.6353	-3.6746	3.7534	5.5576	-0.291	2.4235	-0.4165	-0.4519	-0.5247	0.4754	0.2366	-0.2028	0.4824	-0.1633	0.1361	0.4635	-0.0285	0.1113	0.3457	0.0627	0.4818	24.271	-18.3715	35.1216
19	7.1847	-0.8319	0.874	8.3054	-1.0041	9.5409	-0.051	-0.1498	-0.6369	-0.3386	0.0401	-0.6041	0.4656	0.566	-0.0958	0.3065	0.0643	0.0883	0.3125	0.0797	0.4829	30.2245	-14.6143	29.8159
20	6.2422	-1.4316	3.3815	7.3843	0.4607	3.8827	0.2707	0.1408	-0.2719	-0.46	-0.0071	-0.3545	0.1025	-0.3092	-0.2423	0.26	-0.0398	0.0492	0.3192	0.0339	0.351	1.5892	-30.806	20.6733
21	8.0579	-1.7884	-1.0788	6.2939	5.1082	4.3972	-0.2413	-0.224	-0.3971	0.4285	0.8071	-0.7895	0.5728	0.6626	-0.424	0.4542	0.0622	0.0687	0.3387	0.1075	0.4175	6.5271	-38.4278	24.0077
22	8.3584	-2.6389	0.2322	7.5951	-0.0159	4.2763	0.1058	0.1329	-0.1734	0.0461	-0.0131	0.0974	0.3946	-0.495	-0.0472	0.3067	-0.0276	0.009	0.3601	0.0359	0.1971	-0.8685	-31.252	19.5062
23	2.3396	-1.3674	0.6662	8.7973	2.7246	2.5805	0.2186	0.824	-0.0123	-1.2711	-0.2867	0.7597	-0.0993	-0.5496	-0.0447	0.5512	-0.0914	-0.1127	0.7847	-0.1311	0.5399	-0.533	-37.3868	11.0745
24	8.0692	1.6885	2.1805	6.6969	4.8285	3.8476	-0.6152	0.0214	-1.3153	-0.5371	0.2565	0.0617	0.5365	-0.1719	0.488	0.7409	-0.2353	0.1724	0.5041	0.0474	0.7935	-3.7866	-42.8481	20.952
25	6.3524	0.1808	-5.2161	2.5134	-0.8193	4.4515	-0.5089	0.4606	-0.8426	-0.4976	-0.0641	-0.159	0.9925	-0.0781	0.6805	0.6033	-0.069	0.0268	0.8112	-0.0964	0.7118	2.0782	-35.7675	9.34
26	4.7018	0.8979	0.1725	6.2693	-1.3509	3.9269	0.0526	0.3725	-0.3874	0.0951	0.2736	0.1565	0.2765	0.0423	-0.2973	0.2126	0.0161	0.0374	0.3115	-0.0538	0.3074	9.0031	-20.3457	10.5292
27	2.6405	-0.7204	-2.6703	3.0337	0.3019	2.695	0.0452	0.4031	0.1982	-0.1559	0.1837	-0.1655	-0.1979	-0.0362	-0.269	0.3509	-0.0612	0.0479	0.4719	0.0142	0.4505	12.282	-14.4584	2.8707
28	1.0554	-1.8171	0.1256	8.5973	-4.6791	8.9432	-0.2204	-0.0987	-0.0234	-0.0199	0.0281	-0.2558	0.3096	0.1775	0.1227	0.252	-0.0268	0.0294	0.3332	-0.0318	0.4358	10.1534	-26.3002	13.4441
29	8.3813	-7.5796	-7.4884	6.8494	6.7807	6.7371	2.2868	0.6535	-1.2375	-1.9161	-1.4174	1.0646	0.8891	-2.107	-0.8597	1.0026	-0.2864	-0.1167	1.4981	-0.0824	0.5566	4.8344	-26.3616	-6.6032
30	4.5508	0.9323	-1.4186	7.0467	-0.182	8.2457	-0.2914	0.2928	-0.1865	-0.6559	0.0792	-0.3012	0.4513	0.1983	0.2101	0.3506	0.0063	0.0957	0.376	-0.0507	0.4214	15.8837	-27.4537	4.884
31	5.1349	1.373	-1.6823	2.9329	-3.372	4.2212	-0.1538	0.8247	0.2743	0.0792	0.3012	0.2431	-0.8063	-0.6602	-0.0803	0.2523	0.151	0.071	0.5095	0.0379	0.4046	-5.4087	-17.4698	14.7185
32	6.344	2.0287	5.2963	5.6306	-0.0296	5.2205	-0.133	1.2789	0.3754	0.1933	0.201	0.6772	-0.5071	-1.0419	0.2328	0.3487	0.2394	0.0456	1.2123	0.0711	0.5619	-15.329	-17.5989	16.0565
33	9.2041	0.7832	4.8741	5.2509	1.9154	4.5009	0.0526	0.841	-1.0077	-0.5008	0.2771	0.9067	0.3885	-1.6138	-0.1859	0.3938	-0.0845	-0.0337	1.0719	0.0506	0.633	-14.3877	-26.1632	14.3809
34	3.4962	0.5776	-3.173	5.3454	-0.1106	2.9749	0.4891	0.5891	0.3706	0.5164	0.1038	0.1336	-1.8478	-0.443	-0.646	0.5479	0.0677	0.0699	0.4368	0.0626	0.4071	3.2488	-10.1406	9.41
35	3.8839	3.0427	5.657	7.3662	4.1951	8.154	0.0718	0.404	-0.0912	0.2354	0.0124	-0.1296	0.6858	-1.2304	0.0836	0.412	-0.139	0.0516	1.2855	-0.0891	0.4371	-8.1594	-23.1634	5.4799
36	5.4023	-1.5726	0.2346	1.8066	-0.3938	2.7243	-0.1508	1.2938	0.4807	-0.3595	0.1542	0.3972	-0.1169	-1.7855	-0.8205	0.0111	0.5899	-0.2751	1.8197	0.642	0.6395	-14.1267	-14.0721	5.3427
37	8.9411	0.9546	2.6528	6.579	2.2821	6.5323	-0.2263	1.4386	1.3373	-0.4108	0.4897	0.1182	-0.8363	-1.3845	-0.0742	0.5146	0.1878	0.0576	1.1057	0.2353	0.3388	-5.4941	-13.9181	4.3274

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 12 through 26 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 27 through 45 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 46 through 71 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 72 through 83 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 84 through 101 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 102 through 115 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 116 through 128 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 13 through 26 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 27 through 45 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 46 through 83 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 84 through 101 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 102 through 113 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 13 through 26 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 27 through 45 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 46 through 57 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 58 through 71 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 72 through 83 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 84 through 101 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 102 through 114 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 14 through 26 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 27 through 45 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 46 through 71 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 72 through 83 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 84 through 101 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 102 through 128 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 13 through 26 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 27 through 51 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 52 through 77 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 78 through 83 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 84 through 114 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 14 through 26 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 27 through 45 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 46 through 57 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 58 through 71 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 72 through 83 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 84 through 101 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 102 through 113 )

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