PDB-8w21: Crystal Structure of Enolase from Chlamydia trachomatis (P43212 Form)

ID or keywords:

Entry

Database: PDB / ID: 8w21

Title

Crystal Structure of Enolase from Chlamydia trachomatis (P43212 Form)

Components

Enolase

Keywords

HYDROLASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / Enolase / CHLAMYDIA TRACHOMATIS

Function / homology

Function and homology information

phosphopyruvate hydratase / phosphopyruvate hydratase complex / phosphopyruvate hydratase activity / glycolytic process / cell surface / magnesium ion binding / extracellular region
Similarity search - Function

Biological species

Chlamydia trachomatis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.25 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 Enolase from Chlamydia trachomatis (P43212 Form)
Authors: Liu, L. / Lovell, S. / Battaile, K.P. / Cooper, A. / Cutter, A.P.

History

Deposition	Feb 19, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 13, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8w21.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb8w21.ent.gz	1 MB	Display	PDB format
PDBx/mmJSON format	8w21.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8w21_validation.pdf.gz	5.1 MB	Display	wwPDB validaton report
Full document	8w21_full_validation.pdf.gz	5.1 MB	Display
Data in XML	8w21_validation.xml.gz	114.1 KB	Display
Data in CIF	8w21_validation.cif.gz	160.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/w2/8w21 ftp://data.pdbj.org/pub/pdb/validation_reports/w2/8w21	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 (12)

Deposited unit

A: Enolase

B: Enolase

C: Enolase

D: Enolase

E: Enolase

F: Enolase

G: Enolase

H: Enolase

hetero molecules

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

1

A: Enolase

B: Enolase

hetero molecules

defined by author&software
Evidence: gel filtration
93.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Enolase

D: Enolase

hetero molecules

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

3

E: Enolase

F: Enolase

hetero molecules

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

4

G: Enolase

H: Enolase

hetero molecules

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

Unit cell

Length a, b, c (Å)	140.602, 140.602, 409.050
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	96
Space group name H-M	P4₃2₁2

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Enolase / 2-phospho-D-glycerate hydro-lyase / 2-phosphoglycerate dehydratase Mass: 46503.457 Da / Num. of mol.: 8 / Mutation: M78V,T178K Source method: isolated from a genetically manipulated source Source: (gene. exp.) Chlamydia trachomatis (bacteria) / Strain: D/UW-3/CX / Gene: eno, CT_587 / Plasmid: ChtrB.00084.a.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O84591, phosphopyruvate hydratase

#1: Protein

Enolase / 2-phospho-D-glycerate hydro-lyase / 2-phosphoglycerate dehydratase

Mass: 46503.457 Da / Num. of mol.: 8 / Mutation: M78V,T178K
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Chlamydia trachomatis (bacteria) / Strain: D/UW-3/CX / Gene: eno, CT_587 / Plasmid: ChtrB.00084.a.B1 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O84591, phosphopyruvate hydratase

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Non-polymers , 6 types, 666 molecules

#2: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: PO₄ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#6: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 635 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	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: 2.72 Å³/Da / Density % sol: 54.73 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: Berkeley D7: 100 mM Potassium phosphate dibasic, 100 mM potassium chloride, 30% Peg 3350, ChtrB.00084.a.B1.PW39241 at 18.9 mg/mL. plate 13805 well D7 drop 2. Puck: PSL-0301, Cryo: 20% PEG 200 + 80% crystallant

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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: Feb 3, 2024
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: 2.25→49.35 Å / Num. obs: 192780 / % possible obs: 99.3 % / Redundancy: 13.3 % / CC_1/2: 0.997 / R_merge(I) obs: 0.191 / R_pim(I) all: 0.054 / R_rim(I) all: 0.199 / Χ²: 1.01 / Net I/σ(I): 11.3 / Num. measured all: 2569312
Reflection shell	Resolution: 2.25→2.31 Å / % possible obs: 92.9 % / Redundancy: 10.3 % / R_merge(I) obs: 1.524 / Num. measured all: 135568 / Num. unique obs: 13148 / CC_1/2: 0.527 / R_pim(I) all: 0.484 / R_rim(I) all: 1.605 / Χ²: 0.98 / Net I/σ(I) obs: 1.5

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Processing

Software

Name	Version	Classification
PHENIX	dev_5243	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.25→49.35 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 21.76 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2214	9522	4.94 %
R_work	0.1751	-	-
obs	0.1773	192632	99.2 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.25→49.35 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25211	0	146	635	25992

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	25834
X-RAY DIFFRACTION	f_angle_d	1.135	35062
X-RAY DIFFRACTION	f_dihedral_angle_d	13.794	9489
X-RAY DIFFRACTION	f_chiral_restr	0.059	4094
X-RAY DIFFRACTION	f_plane_restr	0.011	4620

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 (%)
2.25-2.28	0.3236	265	0.2599	5408	X-RAY DIFFRACTION	88
2.28-2.3	0.2946	310	0.2356	5810	X-RAY DIFFRACTION	96
2.3-2.33	0.2471	308	0.2232	5851	X-RAY DIFFRACTION	97
2.33-2.36	0.2994	314	0.2153	5919	X-RAY DIFFRACTION	98
2.36-2.39	0.2804	324	0.2086	6015	X-RAY DIFFRACTION	99
2.39-2.42	0.2662	331	0.2083	6044	X-RAY DIFFRACTION	99
2.42-2.46	0.2657	289	0.2083	6090	X-RAY DIFFRACTION	100
2.46-2.5	0.2732	334	0.2106	6021	X-RAY DIFFRACTION	100
2.5-2.53	0.2656	305	0.1976	6090	X-RAY DIFFRACTION	100
2.53-2.58	0.2509	295	0.1908	6105	X-RAY DIFFRACTION	100
2.58-2.62	0.2447	342	0.1831	6059	X-RAY DIFFRACTION	100
2.62-2.67	0.2429	300	0.1828	6134	X-RAY DIFFRACTION	100
2.67-2.72	0.2378	325	0.1845	6080	X-RAY DIFFRACTION	100
2.72-2.77	0.2454	309	0.1856	6108	X-RAY DIFFRACTION	100
2.77-2.83	0.2281	326	0.1864	6092	X-RAY DIFFRACTION	100
2.83-2.9	0.2544	315	0.1881	6111	X-RAY DIFFRACTION	100
2.9-2.97	0.2553	349	0.1997	6096	X-RAY DIFFRACTION	100
2.97-3.05	0.2666	297	0.2123	6183	X-RAY DIFFRACTION	100
3.05-3.14	0.2697	329	0.2156	6089	X-RAY DIFFRACTION	100
3.14-3.24	0.2651	306	0.2096	6164	X-RAY DIFFRACTION	100
3.24-3.36	0.2477	311	0.1975	6150	X-RAY DIFFRACTION	100
3.36-3.5	0.2426	317	0.1821	6171	X-RAY DIFFRACTION	100
3.5-3.65	0.2107	338	0.173	6108	X-RAY DIFFRACTION	100
3.65-3.85	0.1859	340	0.1487	6176	X-RAY DIFFRACTION	100
3.85-4.09	0.174	330	0.1338	6194	X-RAY DIFFRACTION	100
4.09-4.4	0.1565	330	0.123	6227	X-RAY DIFFRACTION	100
4.4-4.85	0.1519	315	0.1213	6259	X-RAY DIFFRACTION	100
4.85-5.55	0.1847	310	0.1416	6306	X-RAY DIFFRACTION	100
5.55-6.98	0.2216	320	0.175	6366	X-RAY DIFFRACTION	100
6.99-49.35	0.2133	338	0.1854	6684	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	1.1481	1.0555	-0.1245	7.4048	-0.9521	1.4763	-0.0427	-0.0322	-0.1787	-0.2417	0.246	0.0806	0.037	0.0155	-0.1919	0.2371	-0.0046	-0.0367	0.3162	0.0128	0.273	73.0007	-27.612	38.2319
2	1.2833	0.6558	0.3344	0.3341	0.1955	0.9476	-0.0345	-0.1097	0.0707	-0.0754	0.1353	-0.093	-0.0711	0.0959	-0.1108	0.2747	-0.0178	0.0106	0.3469	-0.0544	0.324	70.7114	-19.8054	41.6086
3	0.4628	0.8764	-0.1623	2.8597	0.3772	0.4718	0.1653	-0.1599	-0.1632	0.159	-0.1199	-0.2281	0.1381	-0.0017	-0.0038	0.3067	-0.039	-0.0308	0.3153	0.0028	0.2383	67.8885	-33.3225	45.7315
4	0.8831	0.3648	0.1253	1.1698	-0.5672	1.0261	0.0288	-0.0942	-0.0778	0.0872	0.0471	-0.0155	-0.0632	-0.0644	-0.0973	0.2496	0.0043	0.0159	0.2776	-0.0244	0.2576	61.064	-28.9361	32.1066
5	1.6254	-0.0512	-0.0095	2.0013	0.7097	1.4235	0.0098	0.0105	0.1935	-0.1246	0.0664	-0.0686	-0.2522	0.0607	-0.0609	0.2721	0.0189	0.0181	0.2821	0.0328	0.2869	63.7595	-7.0121	15.3934
6	2.1455	0.2257	-0.428	1.3815	0.0149	0.8009	0.0635	-0.0769	0.3694	0.0524	-0.0072	0.1239	-0.145	-0.0932	-0.0728	0.3376	0.0538	0.0031	0.2704	0.0135	0.3661	52.7957	-1.4	21.6038
7	2.1013	-0.227	0.3852	1.5748	-0.0514	1.8399	0.0602	-0.0737	0.0579	0.1446	-0.063	0.2916	-0.0417	-0.156	0.0034	0.2769	-0.0029	0.026	0.2925	-0.0285	0.2933	51.3871	-18.7713	30.1792
8	2.7333	0.9547	-0.0007	1.7946	0.8886	1.4631	-0.0086	0.1498	0.0084	0.0595	0.0123	0.021	-0.0797	-0.0014	-0.0177	0.2493	0.0177	0.0126	0.26	0.0114	0.2517	61.3475	-22.6042	18.0844
9	1.0814	-0.3723	0.7472	0.4773	-0.1435	1.3546	0.1376	0.2131	-0.0785	-0.0191	-0.0197	0.0014	0.1022	0.117	-0.112	0.2639	0.0512	-0.0086	0.3545	-0.0299	0.2559	85.9305	-28.4134	12.9968
10	1.3775	-0.0865	0.4768	0.9441	-0.1437	0.832	-0.0308	0.2426	0.3218	-0.0705	-0.0485	-0.1493	-0.1535	0.2107	0.0693	0.2481	-0.0276	0.0084	0.295	0.0394	0.3276	94.157	-8.1334	26.9093
11	7.3734	-2.2292	-1.502	1.8941	0.7272	1.8973	0.2519	-0.117	0.1549	-0.0101	-0.0069	0.0509	-0.0564	-0.1603	-0.2282	0.3696	0.0023	0.0272	0.296	0.0231	0.2745	38.2123	-10.6599	84.2276
12	1.6577	-0.5801	0.728	1.4283	-0.2397	1.2572	-0.0396	-0.0648	0.0318	0.2788	0.038	-0.0038	-0.1964	-0.041	-0.0042	0.4155	0.0422	0.0265	0.2928	-0.0204	0.2747	40.9643	-3.7963	89.7852
13	0.3698	-0.1592	-0.1614	0.7146	-0.1331	0.9333	-0.0175	0.0074	0.0255	0.0293	0.0116	-0.0707	-0.0735	0.0907	-0.0011	0.2844	-0.0213	-0.0136	0.2836	-0.0081	0.2943	51.8248	-3.7918	66.0179
14	1.5063	0.1883	0.6765	2.572	0.9931	2.022	-0.1042	0.0886	0.3251	0.0344	0.1844	-0.3305	-0.2144	0.2778	-0.0638	0.263	-0.0302	0.0213	0.3017	0.0228	0.4117	66.4303	8.8983	67.1273
15	1.4071	-0.2229	0.0565	1.755	-0.1224	1.0924	-0.0795	-0.0281	0.2682	0.1238	0.0044	-0.223	-0.353	0.0102	0.0689	0.3839	-0.003	-0.0275	0.2948	-0.0069	0.3172	48.7822	7.3718	73.7007
16	1.8616	-0.5398	1.8231	2.4511	0.5439	2.3763	0.0362	0.0408	0.137	-0.2163	-0.1355	-0.0182	-0.0239	0.0163	0.0729	0.2532	0.0155	0.0693	0.3012	0.0099	0.2689	43.6465	0.2021	60.9588
17	6.3	1.8407	0.3508	1.7339	0.0627	1.0256	0.0047	-0.0852	0.0959	-0.0575	0.0462	0.1241	0.0103	-0.0571	-0.0573	0.2956	-0.0022	0.0161	0.2884	0.0119	0.2656	36.0763	-17.4393	59.3781
18	2.414	0.4693	-0.8496	0.7614	-0.3005	1.2658	0.04	0.1203	-0.0285	-0.0961	-0.0149	0.0359	0.0527	-0.0178	-0.0288	0.3122	-0.0304	0.0031	0.2638	-0.0079	0.2755	41.9854	-20.8395	53.1944
19	1.0265	0.2341	0.5432	0.8503	-0.1567	1.1868	-0.0508	0.0785	-0.0119	-0.0793	0.0546	0.0867	0.0611	-0.1447	0.0113	0.2784	-0.0529	0.026	0.3029	-0.0264	0.2941	31.0607	-29.0591	63.0967
20	1.9565	-0.0092	-0.859	1.7344	-0.0299	1.9158	0.0538	0.088	0.0781	-0.0164	0.0448	-0.1447	-0.0551	0.1295	-0.1124	0.2855	0.0057	-0.0065	0.3218	0.0001	0.3256	59.5296	-26.5866	78.7815
21	0.8847	0.0508	-0.2266	1.6236	-0.0544	1.478	-0.0077	-0.0568	-0.0755	-0.094	-0.0619	-0.2735	0.1566	0.2561	0.0443	0.2474	0.0236	0.0028	0.3643	0.0141	0.3414	66.1924	-34.9046	74.0013
22	2.579	-0.7834	-0.8021	4.329	-0.1018	5.4524	-0.2669	0.3285	-0.2496	-0.4016	-0.046	-0.082	0.8909	-0.0752	0.2716	0.3808	-0.031	0.0663	0.3051	-0.0001	0.3826	59.399	-45.8587	68.7707
23	1.5827	-1.1529	0.046	2.93	-0.7616	1.1336	0.1799	0.3995	-0.2767	-0.535	-0.2629	-0.2211	0.3369	0.1277	0.0528	0.3871	-0.0303	0.0424	0.3372	-0.0624	0.4027	48.8434	-42.5817	65.7576
24	1.738	0.7492	-0.1485	0.7223	-0.4628	1.2628	-0.0879	-0.0495	-0.2004	-0.07	0.0599	-0.2148	0.0952	-0.0589	0.03	0.2556	0.0062	0.0139	0.2636	-0.0314	0.264	43.1147	-32.7303	70.4551
25	1.5881	0.5135	-1.1236	2.194	-0.1289	2.4781	0.0171	-0.0168	-0.1545	0.1083	-0.1976	-0.04	0.0689	0.1214	0.1614	0.2128	-0.0086	-0.0032	0.2446	-0.0197	0.255	43.3319	-29.3553	81.709
26	1.3061	1.0355	0.3128	1.892	0.4197	1.2218	-0.0529	0.2099	-0.1368	-0.2786	0.1332	-0.1157	0.021	-0.071	-0.0912	0.3805	-0.0299	0.0027	0.3579	-0.0434	0.2654	118.0723	-4.3213	58.8743
27	1.094	0.3797	-0.1308	1.2392	0.2259	0.5473	-0.1019	0.1339	0.2386	-0.1836	0.0463	0.3114	-0.1602	-0.1418	0.0481	0.2868	0.0257	-0.0886	0.2997	0.0086	0.3404	101.3829	10.4381	75.5028
28	3.2663	0.1737	1.8612	1.4042	-1.168	2.2593	-0.1202	0.0289	0.3446	0.1419	0.0339	-0.0939	-0.1587	-0.1318	0.0758	0.2604	0.0141	0.0018	0.2856	-0.0276	0.273	113.768	6.2631	83.7296
29	1.4946	-0.8012	-0.3106	1.5533	0.9593	1.6444	-0.0228	0.0216	0.0228	0.1591	0.0152	-0.0061	0.0186	-0.0597	0.0206	0.366	0.0042	-0.0473	0.2464	-0.0212	0.2723	115.0572	-12.5947	92.5088
30	0.7	-0.0409	0.0251	1.0261	0.3774	0.8081	-0.0761	0.032	-0.0494	0.1025	-0.0052	0.1619	0.1192	-0.1694	0.0833	0.3008	-0.022	0.0125	0.3222	-0.0407	0.3018	104.4571	-22.7827	77.3633
31	3.0223	-0.2014	-1.3739	3.1018	-0.2615	2.9907	0.0468	-0.2785	-0.23	0.6844	0.0376	0.6955	0.058	-0.2408	-0.0442	0.4471	-0.0886	0.162	0.4578	-0.096	0.57	87.6761	-36.9412	84.5897
32	1.1235	-0.3234	-0.243	1.6678	0.3527	1.1388	-0.1231	-0.0713	-0.215	0.2845	0.0161	0.2212	0.2284	-0.22	0.0958	0.3042	-0.0408	0.0244	0.2666	-0.0299	0.2951	108.1232	-29.6388	78.7296
33	1.9991	-0.3952	-0.3434	1.6022	0.1187	2.1711	0.0358	0.1378	0.0128	0.0842	-0.0272	-0.0561	0.059	0.1237	0.0007	0.247	0.0037	0.0147	0.3083	-0.0084	0.2632	76.1461	48.6465	16.1471
34	3.0997	-1.9907	-0.217	2.6506	0.3303	1.4185	0.1932	0.3817	0.034	-0.308	-0.1108	0.0644	-0.1814	-0.0444	-0.0721	0.3278	-0.0089	0.0481	0.308	0.022	0.2498	76.1926	52	10.3881
35	1.0964	-0.3018	-0.7292	0.9404	-0.2641	1.2105	0.1134	0.0747	0.1458	-0.0886	-0.0149	-0.0498	0.008	-0.0924	-0.0898	0.2775	0.0218	0.0166	0.2939	0.0118	0.2989	65.3164	54.2325	20.9599
36	2.084	0.0468	0.4447	1.7365	0.5862	1.7276	0.0894	-0.127	-0.3745	0.1476	-0.036	-0.1419	0.2422	0.0644	-0.0335	0.3741	-0.0206	0.0122	0.2905	0.0364	0.371	68.4451	30.2173	38.8887
37	1.5004	1.0367	-0.6749	1.1088	-0.0011	0.8917	-0.0968	-0.1608	-0.5781	-0.0497	0.0025	-0.0528	0.4117	0.0051	0.0724	0.4234	0.0332	0.0187	0.3416	0.1131	0.5099	70.5969	22.2868	38.9648
38	1.86	0.0512	0.6487	1.2842	0.6096	1.4695	0.1387	0.1008	-0.3774	-0.0561	-0.0809	0.0829	0.1409	-0.1728	-0.0673	0.3478	-0.0429	-0.0082	0.2534	-0.0028	0.4236	54.3802	24.0064	28.9164
39	1.5322	-0.0615	-0.0378	0.8137	-0.0041	0.96	0.0918	0.1414	-0.1104	-0.0076	-0.0524	0.1246	0.0726	-0.0573	-0.0337	0.3435	0.0147	0.0212	0.3065	0.0104	0.3509	58.8021	41.3756	25.2815
40	1.8445	-0.6529	0.514	2.2683	1.5885	2.068	-0.0162	-0.2074	-0.1299	0.1408	-0.0921	0.0705	0.0882	-0.0364	0.1022	0.3163	-0.0153	0.0415	0.2676	0.0247	0.2694	63.8813	46.215	39.1736
41	1.1727	0.3572	-0.6054	0.7487	0.0247	1.4055	0.1145	-0.3187	0.1675	0.1106	-0.0599	0.0643	-0.0291	0.1413	-0.0539	0.2839	-0.0292	0.0097	0.3393	-0.0444	0.2681	87.4178	54.2257	44.7879
42	1.9431	0.5244	0.118	1.5215	-0.3487	1.6399	0.0632	-0.2418	-0.3617	0.1619	-0.0755	-0.1652	0.3111	0.1531	-0.0122	0.3713	0.047	-0.0179	0.2792	0.0326	0.3632	99.694	27.1818	30.5952
43	2.4748	0.2846	-0.2251	0.9819	-0.1143	1.2272	-0.0399	-0.4283	-0.1085	0.2037	-0.0326	-0.1703	0.088	0.1682	0.067	0.3055	-0.0044	-0.0168	0.3306	0.0053	0.2896	99.9933	44.958	33.7214

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 29 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 30 through 66 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 67 through 88 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 89 through 153 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 154 through 197 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 198 through 301 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 302 through 371 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 372 through 423 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 3 through 147 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 148 through 423 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 3 through 29 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 30 through 109 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 110 through 216 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 217 through 301 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 302 through 392 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 393 through 424 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 3 through 29 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 30 through 75 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 76 through 147 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 148 through 197 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 198 through 276 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 277 through 301 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 302 through 341 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 342 through 392 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 393 through 424 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 3 through 128 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 129 through 392 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 393 through 424 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 3 through 75 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 76 through 250 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 251 through 301 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 302 through 424 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 3 through 58 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 59 through 88 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 89 through 147 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 148 through 197 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 198 through 230 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 231 through 301 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 302 through 392 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 393 through 424 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 3 through 147 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 148 through 301 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 302 through 424 )

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