PDB-9ywi: Crystal structure of a Glyceraldehyde-3-phosphate dehydrogenase f...

ID or keywords:

Entry

Database: PDB / ID: 9ywi

Title

Crystal structure of a Glyceraldehyde-3-phosphate dehydrogenase from Bordetella pertussis (monoclinic P form)

Components

Glyceraldehyde-3-phosphate dehydrogenase

Keywords

OXIDOREDUCTASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / Glyceraldehyde-3-phosphate dehydrogenase

Function / homology

Function and homology information

Oxidoreductases; Acting on the aldehyde or oxo group of donors; With NAD+ or NADP+ as acceptor / oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor / glucose metabolic process / NAD binding / NADP binding
Similarity search - Function

Biological species

Bordetella pertussis Tohama I (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 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: To be published
Title: Crystal structure of a Glyceraldehyde-3-phosphate dehydrogenase from Bordetella pertussis (monoclinic P form)
Authors: Ung, A.R. / Lovell, S. / Battaile, K.P.

History

Deposition	Oct 24, 2025	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 5, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9ywi.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb9ywi.ent.gz	869.8 KB	Display	PDB format
PDBx/mmJSON format	9ywi.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9ywi_validation.pdf.gz	536.8 KB	Display	wwPDB validaton report
Full document	9ywi_full_validation.pdf.gz	548.9 KB	Display
Data in XML	9ywi_validation.xml.gz	129.5 KB	Display
Data in CIF	9ywi_validation.cif.gz	168.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yw/9ywi ftp://data.pdbj.org/pub/pdb/validation_reports/yw/9ywi	HTTPS FTP

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Related structure data

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	#50 - Feb 2004 Glycolytic Enzymes similarity (9)

Deposited unit

A: Glyceraldehyde-3-phosphate dehydrogenase

B: Glyceraldehyde-3-phosphate dehydrogenase

C: Glyceraldehyde-3-phosphate dehydrogenase

D: Glyceraldehyde-3-phosphate dehydrogenase

E: Glyceraldehyde-3-phosphate dehydrogenase

F: Glyceraldehyde-3-phosphate dehydrogenase

G: Glyceraldehyde-3-phosphate dehydrogenase

H: Glyceraldehyde-3-phosphate dehydrogenase

hetero molecules

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

1

A: Glyceraldehyde-3-phosphate dehydrogenase

B: Glyceraldehyde-3-phosphate dehydrogenase

C: Glyceraldehyde-3-phosphate dehydrogenase

D: Glyceraldehyde-3-phosphate dehydrogenase

hetero molecules

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

2

E: Glyceraldehyde-3-phosphate dehydrogenase

F: Glyceraldehyde-3-phosphate dehydrogenase

G: Glyceraldehyde-3-phosphate dehydrogenase

H: Glyceraldehyde-3-phosphate dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	81.467, 122.984, 150.567
Angle α, β, γ (deg.)	90.00, 90.11, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Glyceraldehyde-3-phosphate dehydrogenase Mass: 37360.496 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bordetella pertussis Tohama I (bacteria) Gene: gap, hexC, BP1000 / Plasmid: BopeA.00052.a.B2 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: Q7VZB9, Oxidoreductases; Acting on the aldehyde or oxo group of donors; With NAD+ or NADP+ as acceptor

#1: Protein

Glyceraldehyde-3-phosphate dehydrogenase

Mass: 37360.496 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Bordetella pertussis Tohama I (bacteria)
Gene: gap, hexC, BP1000 / Plasmid: BopeA.00052.a.B2 / Production host:

Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q7VZB9, Oxidoreductases; Acting on the aldehyde or oxo group of donors; With NAD+ or NADP+ as acceptor

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Non-polymers , 7 types, 1817 molecules

#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mg
#3: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#4: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER Mass: 122.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1780 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N
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: 2.52 Å³/Da / Density % sol: 51.26 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Index H1: 100 mM Tris-HCl, pH 8.5, 200 mM magnesium chloride, 25% w/v PEG-3350. BopeA.00156.a.B2.PW39373 at 14.3 mg/mL. Adron Plate_4B_25-015 drop A8, Puck: PSL2312, Cryo: 80% crystallant + 20% PEG 200.

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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: 0.9786 Å
Detector	Type: DECTRIS EIGER2 XE 9M / Detector: PIXEL / Date: Jun 30, 2025
Radiation	Monochromator: Double Crystal Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9786 Å / Relative weight: 1
Reflection	Resolution: 2→49.08 Å / Num. obs: 199685 / % possible obs: 99.9 % / Redundancy: 5.7 % / CC_1/2: 0.995 / R_merge(I) obs: 0.142 / R_pim(I) all: 0.065 / R_rim(I) all: 0.157 / Χ²: 1.03 / Net I/σ(I): 8.6 / Num. measured all: 1144672
Reflection shell	Resolution: 2→2.03 Å / % possible obs: 99.9 % / Redundancy: 5.8 % / R_merge(I) obs: 0.977 / Num. measured all: 57934 / Num. unique obs: 9909 / CC_1/2: 0.76 / R_pim(I) all: 0.442 / R_rim(I) all: 1.074 / Χ²: 0.99 / Net I/σ(I) obs: 1.7

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Processing

Software

Name	Version	Classification
PHENIX	(2.0_5855: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing
PDB_EXTRACT		data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2→49.08 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.09 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2033	10017	5.02 %
R_work	0.1693	-	-
obs	0.171	199558	99.83 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2→49.08 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20351	0	238	1780	22369

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	21004
X-RAY DIFFRACTION	f_angle_d	0.596	28510
X-RAY DIFFRACTION	f_dihedral_angle_d	11.78	7624
X-RAY DIFFRACTION	f_chiral_restr	0.047	3392
X-RAY DIFFRACTION	f_plane_restr	0.005	3660

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 (%)
2-2.02	0.2994	353	0.2664	6309	X-RAY DIFFRACTION	100
2.02-2.05	0.3089	333	0.2492	6315	X-RAY DIFFRACTION	100
2.05-2.07	0.2732	354	0.2462	6210	X-RAY DIFFRACTION	100
2.07-2.1	0.2768	329	0.2282	6314	X-RAY DIFFRACTION	100
2.1-2.13	0.2672	356	0.2243	6270	X-RAY DIFFRACTION	100
2.13-2.15	0.2737	321	0.223	6321	X-RAY DIFFRACTION	100
2.15-2.19	0.2523	382	0.2104	6232	X-RAY DIFFRACTION	100
2.19-2.22	0.2592	335	0.211	6337	X-RAY DIFFRACTION	100
2.22-2.25	0.2335	346	0.2057	6232	X-RAY DIFFRACTION	100
2.25-2.29	0.236	323	0.1928	6349	X-RAY DIFFRACTION	100
2.29-2.33	0.2593	344	0.1987	6303	X-RAY DIFFRACTION	100
2.33-2.37	0.2366	332	0.1883	6255	X-RAY DIFFRACTION	100
2.37-2.42	0.2175	328	0.1845	6324	X-RAY DIFFRACTION	100
2.42-2.47	0.2176	340	0.1752	6329	X-RAY DIFFRACTION	100
2.47-2.52	0.2041	280	0.1707	6326	X-RAY DIFFRACTION	100
2.52-2.58	0.2319	329	0.1682	6308	X-RAY DIFFRACTION	100
2.58-2.64	0.2036	319	0.1675	6377	X-RAY DIFFRACTION	100
2.64-2.71	0.2253	322	0.18	6296	X-RAY DIFFRACTION	100
2.71-2.79	0.2247	297	0.1775	6356	X-RAY DIFFRACTION	100
2.79-2.88	0.2204	323	0.1745	6338	X-RAY DIFFRACTION	100
2.88-2.99	0.212	343	0.1739	6274	X-RAY DIFFRACTION	100
2.99-3.11	0.2099	375	0.1694	6276	X-RAY DIFFRACTION	100
3.11-3.25	0.1945	349	0.1668	6343	X-RAY DIFFRACTION	100
3.25-3.42	0.1961	324	0.1638	6364	X-RAY DIFFRACTION	100
3.42-3.63	0.1753	280	0.1463	6341	X-RAY DIFFRACTION	100
3.63-3.91	0.1698	351	0.1416	6293	X-RAY DIFFRACTION	99
3.91-4.31	0.1463	318	0.133	6378	X-RAY DIFFRACTION	100
4.31-4.93	0.1372	314	0.1176	6349	X-RAY DIFFRACTION	100
4.93-6.21	0.1874	327	0.1531	6421	X-RAY DIFFRACTION	100
6.21-49.08	0.1907	390	0.1783	6401	X-RAY DIFFRACTION	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	1.3861	-0.4929	-0.26	1.6106	0.4051	0.5562	-0.0119	0.0709	0.1144	-0.074	0.0157	-0.1662	0.0473	0.0174	0.0053	0.0974	-0.0065	0.0057	0.2022	0.0039	0.2252	42.9908	-6.7921	-4.3503
2	0.66	-0.1776	-0.0675	0.9465	-0.0675	0.3293	-0.0154	0.0271	0.1683	0.0767	0.009	-0.1358	-0.0422	0.0054	0.0104	0.1132	0.0021	-0.0375	0.1928	-0.0262	0.299	28.7978	5.3263	6.3517
3	7.1846	0.7907	-0.5475	3.278	-0.1891	3.8881	0.0722	-0.0307	0.2272	0.0036	-0.1106	-0.0631	-0.321	0.1251	0.0173	0.1005	0.011	-0.0204	0.1253	0.013	0.2779	1.0356	-16.5216	-7.0189
4	2.9999	1.3021	1.8845	1.1433	0.2209	1.8	-0.0821	0.0991	0.1983	0.0121	-0.0343	0.1975	-0.1415	0.0258	0.1072	0.1266	0.0123	0.01	0.1905	-0.0049	0.2894	4.3197	-10.7044	-5.7417
5	7.2022	1.1879	-2.4918	1.6736	-0.6905	1.7796	-0.0021	0.1472	0.6281	0.0279	0.1252	0.4462	-0.2591	-0.1684	-0.1248	0.2202	0.0611	-0.0528	0.1977	-0.0116	0.3463	-5.5595	-6.9702	-7.6254
6	3.1664	0.4712	-0.1119	0.8588	-0.2537	3.4639	0.0907	-0.041	-0.09	0.0015	0.0268	0.3969	-0.1421	-0.2027	-0.1194	0.097	0.0124	0.0336	0.2367	-0.0291	0.3638	-12.0692	-21.029	-2.8913
7	3.3844	-0.4899	1.0857	0.4559	-0.3671	0.8364	-0.0194	-0.0479	-0.2686	-0.0597	0.0246	0.3022	0.0838	-0.0864	0.0153	0.1238	-0.0095	0.0211	0.1936	-0.0032	0.3774	-0.0743	-36.0149	-1.0974
8	0.4634	0.3222	0.1781	0.9001	-0.1454	0.2074	-0.0474	0.0151	-0.1499	0.1652	0.0333	0.2923	0.0422	-0.0489	0.0531	0.1525	0.0206	0.0742	0.2167	0.0121	0.3536	8.3764	-29.6236	14.6325
9	2.2249	-0.4844	1.5411	1.1208	0.5166	2.0256	0.0062	0.1205	-0.2921	-0.2265	0.0678	-0.1212	0.1089	0.0497	-0.0582	0.1285	-0.0145	0.0623	0.2259	-0.0403	0.3193	19.81	-40.7996	-1.7342
10	1.3903	-0.3176	0.1499	0.8972	-0.0128	0.3342	-0.0816	0.1021	-0.0426	0.0574	0.0222	0.0701	-0.0282	0.0134	0.0393	0.1053	-0.0041	0.0313	0.1949	-0.0269	0.2596	12.0761	-30.7566	-0.1778
11	1.5313	-0.0902	0.6399	0.2799	0.0178	0.9501	-0.1714	-0.2763	0.081	0.6993	0.0199	-0.5347	-0.0253	0.1619	0.0775	0.579	0.066	-0.2949	0.3935	0.0228	0.4906	42.5069	-21.0267	37.6552
12	4.6738	-0.5081	1.1337	0.0575	-0.1583	1.999	-0.0733	-0.3549	-0.3613	0.5771	-0.0438	-0.53	0.1814	0.1796	0.0229	0.5122	0.1018	-0.1846	0.3683	0.1011	0.4775	40.0638	-39.5949	35.0856
13	0.6779	0.0755	-0.2487	3.4718	-1.5019	2.0508	-0.1457	-0.1037	-0.1785	0.3457	0.0875	-0.1241	0.1014	-0.0135	0.0935	0.1938	0.0353	-0.0077	0.2078	0.0051	0.2617	26.916	-32.7912	19.1747
14	2.7224	-4.023	2.556	6.1548	-3.687	2.9507	0.0028	-0.1352	-0.1684	0.3412	0.0208	0.1033	0.0602	0.056	-0.0081	0.1921	0.0264	0.0148	0.2358	-0.001	0.2557	27.8016	-37.1554	19.3673
15	1.0774	-0.1641	-0.1483	1.9604	-0.2525	0.7836	-0.1369	-0.272	-0.2251	0.7153	0.071	0.1411	0.0684	-0.0654	0.0091	0.3848	0.0555	0.0861	0.2488	0.0629	0.278	19.3072	-35.1172	30.2312
16	2.6875	-0.5725	-1.5298	0.6358	0.6219	1.5028	-0.1869	-0.3125	-0.2312	0.6826	0.0583	0.4794	0.0848	-0.1166	0.1698	0.58	0.1023	0.2665	0.4132	0.024	0.4	0.6911	-8.8696	38.6887
17	2.7586	-0.0313	-0.9059	0.0612	-0.2432	1.4163	-0.1431	-0.1784	0.2725	0.6183	0.0628	0.5234	-0.1811	-0.277	-0.0187	0.5599	0.1499	0.1801	0.369	-0.1025	0.4946	1.0389	9.9251	33.8009
18	0.9887	0.4621	0.6969	3.016	0.928	1.5952	-0.1275	-0.0755	0.1591	0.2702	0.0581	0.2642	-0.0361	-0.0341	0.1273	0.1562	0.0176	0.0274	0.2119	-0.0306	0.2775	11.8867	1.4618	14.3625
19	1.909	-3.8163	-1.9023	8.397	3.4859	2.1032	-0.0651	-0.1235	0.0973	0.49	0.1258	-0.1729	-0.0267	-0.0619	-0.0198	0.2099	0.0525	-0.0043	0.2463	-0.0495	0.2956	12.8615	10.9453	19.58
20	1.4387	0.3501	-0.1373	1.0184	-0.3534	0.7204	-0.0991	-0.0645	0.2717	0.2947	0.0251	-0.0156	-0.1665	0.0399	0.087	0.1937	0.0293	-0.0755	0.1938	-0.0543	0.2589	21.6898	10.3699	20.6862
21	1.5063	0.092	0.1782	1.3412	0.0052	0.7409	-0.1153	-0.2805	0.1599	0.6736	0.0826	-0.1528	-0.0863	0.1024	-0.0446	0.484	0.0635	-0.0943	0.2744	-0.0844	0.2735	21.6424	7.4005	32.8799
22	1.0855	-0.1537	0.3089	1.4037	0.7528	2.8003	0.0047	-0.1523	-0.0075	-0.1537	-0.0245	0.1885	0.002	-0.3451	0.0319	0.2589	0.0246	-0.0565	0.2575	0.0076	0.2159	7.9921	-20.0458	-35.7409
23	0.3036	-0.1504	0.082	0.4398	-0.063	0.6045	-0.0394	-0.0778	0.0366	-0.0998	0.0282	0.0486	0.0648	0.0128	0.0167	0.3295	0.0042	-0.032	0.2832	-0.0121	0.2064	30.0718	-17.4459	-32.7923
24	0.2454	-0.0718	0.2794	1.1645	-2.1679	4.1537	0.0006	-0.0587	0.0533	-0.0208	0.0624	0.0732	-0.3274	-0.1056	-0.0175	0.4124	0.005	-0.0375	0.2292	-0.0219	0.2005	32.253	-8.6562	-43.6609
25	2.9914	0.7998	2.3305	1.5151	-0.241	2.471	-0.0254	-0.1154	0.0071	-0.0414	0.0335	-0.0069	-0.0305	-0.1357	0.0051	0.3646	0.0466	0.0024	0.211	-0.0084	0.1627	37.4314	-16.2512	-39.9107
26	5.0358	-0.2195	1.9585	1.456	-0.059	1.3611	0.0751	-0.1242	-0.2139	-0.0645	0.0101	-0.0195	0.2225	0.0619	-0.0991	0.369	0.0287	-0.0166	0.17	0.0168	0.1672	39.2227	-30.3151	-35.8889
27	4.6564	0.3374	-1.1885	0.9177	0.0698	0.3664	-0.0052	0.054	0.033	-0.0264	-0.0465	0.0508	-0.0157	-0.0169	0.0799	0.3204	0.0329	-0.0433	0.2282	0.005	0.1518	25.2267	-23.839	-33.3435
28	4.2456	-0.0065	-0.2425	1.608	0.305	1.1939	0.086	0.1379	0.0404	-0.0716	-0.0165	0.0689	-0.1742	-0.0651	-0.062	0.603	0.0259	0.0045	0.213	0.018	0.1783	57.1156	-15.1802	-75.3177
29	3.4284	0.367	-0.1576	1.6953	-1.6118	1.5443	0.0798	0.3846	-0.003	-0.4538	-0.0128	-0.112	-0.4143	-0.1945	-0.1129	0.6249	0.0038	-0.018	0.2591	0.0042	0.176	44.3561	-15.7471	-78.3323
30	3.9555	-2.6344	1.3633	2.3764	-0.3247	1.2821	0.2709	0.4094	-0.2039	-0.6417	-0.1084	0.0501	-0.0878	0.1274	-0.1571	0.6459	-0.0129	-0.0002	0.2704	-0.0348	0.2349	57.5228	-21.6597	-84.1314
31	1.0355	-0.666	-1.6044	1.3744	2.2538	4.2887	-0.0075	-0.0345	-0.0286	-0.09	0.1185	-0.0839	0.0293	0.1412	-0.1151	0.5051	-0.0217	-0.04	0.1936	0.0291	0.2194	65.2792	-19.8394	-62.7895
32	1.8697	1.6723	1.4086	2.2358	1.3659	1.6104	-0.0315	0.1786	-0.0636	-0.1205	0.0684	-0.1287	0.057	0.1877	-0.0433	0.4414	0.0116	0.0176	0.2403	0.0008	0.1909	43.9463	-26.396	-53.4726
33	4.3262	1.1723	0.424	0.6569	0.3262	0.1717	-0.1502	-0.1955	0.1156	-0.0106	0.0815	-0.0823	0.0573	0.0558	0.0398	0.3995	0.041	-0.053	0.2743	-0.0039	0.2081	52.8959	-21.802	-49.1571
34	2.1303	0.3889	0.8801	1.41	-0.7812	1.3897	0.0823	-0.1208	-0.0468	-0.0309	-0.0536	-0.2417	0.0383	0.0502	0.001	0.4101	0.0257	0.0056	0.2427	-0.0264	0.1836	48.6612	-14.7996	-45.7883
35	2.7494	-0.0294	0.7395	1.1582	0.4423	2.3786	-0.0496	-0.0791	0.3274	-0.065	0.0017	-0.0982	-0.1961	0.1056	0.0535	0.4951	-0.0087	-0.0221	0.1588	0.0004	0.2021	49.6767	-2.9017	-50.2419
36	0.4164	-0.3862	-0.7572	0.3787	0.6478	1.4952	-0.0197	-0.0753	0.0354	-0.0872	-0.0478	-0.0256	0.0098	0.0705	0.0792	0.5347	-0.0109	-0.0207	0.2175	-0.001	0.2352	56.6097	-11.6699	-59.7433
37	1.0513	0.2079	0.4963	2.1373	1.0812	1.4003	-0.0321	-0.0218	-0.169	-0.1196	0.109	-0.1175	0.111	0.0588	-0.0841	0.5907	0.0033	-0.0029	0.2025	0.0001	0.2542	30.5309	-51.4842	-61.9746
38	0.3258	-0.0672	-0.0902	0.1882	-0.0625	0.1307	-0.0588	0.0665	-0.0418	-0.2448	0.05	0.0971	0.1246	-0.0534	0.0125	0.7061	-0.0366	-0.1111	0.254	-0.0069	0.2497	16.0342	-35.1766	-74.6374
39	2.5187	-1.422	0.846	2.2417	-0.1815	1.259	0.0629	-0.0364	0.0791	-0.0706	0.0342	-0.0154	0.0323	-0.0369	-0.0866	0.5517	-0.0191	-0.0515	0.2011	0.0236	0.2222	23.5026	11.7984	-66.0662
40	0.419	-0.1023	0.0098	0.2187	-0.0952	0.04	0.0113	0.1516	0.0461	-0.2909	0.0154	0.0582	0.0096	-0.0725	0.0108	0.7048	-0.0136	-0.1399	0.2869	0.0123	0.2519	17.3635	-8.6676	-79.5065

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 170 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 171 through 336 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 1 through 23 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 24 through 60 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 61 through 85 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 86 through 122 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 123 through 170 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 171 through 251 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 252 through 284 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 285 through 336 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 1 through 114 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 115 through 154 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 155 through 203 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 204 through 229 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 230 through 336 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 1 through 85 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 86 through 170 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 171 through 203 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 204 through 229 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 230 through 256 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 257 through 336 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid -6 through 132 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 133 through 193 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 194 through 226 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 227 through 251 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 252 through 307 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 308 through 336 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 1 through 40 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 41 through 60 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 61 through 85 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 86 through 170 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 171 through 203 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 204 through 229 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 230 through 256 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 257 through 307 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 308 through 336 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 1 through 122 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 123 through 336 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid -1 through 122 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 123 through 336 )

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