PDB-4q31: The crystal structure of cystathione gamma lyase (CalE6) from Mic...

ID or keywords:

Entry

Database: PDB / ID: 4q31

Title

The crystal structure of cystathione gamma lyase (CalE6) from Micromonospora echinospora

Components

cystathione gamma lyase CalE6

Keywords

LYASE /

structural genomics / PSI-Biology /

protein structure initiative / midwest center for structural genomics / MCSG / Enzyme Discovery for Natural Product Biosynthesis / NatPro

Function / homology

Function and homology information

carbon-sulfur lyase activity /

transsulfuration /

pyridoxal phosphate binding
Similarity search - Function

Biological species

Micromonospora echinospora (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.099 Å

Authors

Tan, K. / Bigelow, L. / Jedrzejczak, R. / Babnigg, G. / Bingman, C.A. / Yennamalli, R.M. / Singh, S. / Kharel, M.K. / Thorson, J.S. / Phillips Jr., G.N. ...

Citation

Journal: Struct Dyn / Year: 2016
Title: Structural dynamics of a methionine gamma-lyase for calicheamicin biosynthesis: Rotation of the conserved tyrosine stacking with pyridoxal phosphate.
Authors: Cao, H. / Tan, K. / Wang, F. / Bigelow, L. / Yennamalli, R.M. / Jedrzejczak, R. / Babnigg, G. / Bingman, C.A. / Joachimiak, A. / Kharel, M.K. / Singh, S. / Thorson, J.S. / Phillips, G.N.

History

Deposition	Apr 10, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 7, 2014	Provider: repository / Type: Initial release
Revision 1.1	Mar 8, 2017	Group: Database references

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4q31.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb4q31.ent.gz	992.2 KB	Display	PDB format
PDBx/mmJSON format	4q31.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/q3/4q31 ftp://data.pdbj.org/pub/pdb/validation_reports/q3/4q31	HTTPS FTP

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Related structure data

Similar structure data	6k1o-d 5eig-1 1ibj-1 6kgz-1 1e5f-1 6ldo-2 6k1m-d 3qi6-d 1i41-1 4ixz-d 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: MCSG-APC109014 TargetTrack: NatPro-GO.111134

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: cystathione gamma lyase CalE6

B: cystathione gamma lyase CalE6

C: cystathione gamma lyase CalE6

D: cystathione gamma lyase CalE6

E: cystathione gamma lyase CalE6

F: cystathione gamma lyase CalE6

G: cystathione gamma lyase CalE6

H: cystathione gamma lyase CalE6

hetero molecules

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

1

A: cystathione gamma lyase CalE6

B: cystathione gamma lyase CalE6

C: cystathione gamma lyase CalE6

D: cystathione gamma lyase CalE6

hetero molecules

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

2

E: cystathione gamma lyase CalE6

F: cystathione gamma lyase CalE6

G: cystathione gamma lyase CalE6

H: cystathione gamma lyase CalE6

hetero molecules

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

Unit cell

Length a, b, c (Å)	146.855, 146.981, 349.905
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	23
Space group name H-M	I222

Details

It is predicted that the chains A,B,C and D, and chians E,F,G and H form tetramers respectively.

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	cystathione gamma lyase CalE6 Mass: 41312.000 Da / Num. of mol.: 8 / Mutation: D7G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Micromonospora echinospora (bacteria) / Gene: calE6 / Plasmid: pMCSG68 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)magic / References: UniProt: Q8KNG3

#1: Protein

cystathione gamma lyase CalE6

Mass: 41312.000 Da / Num. of mol.: 8 / Mutation: D7G
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Micromonospora echinospora (bacteria) / Gene: calE6 / Plasmid: pMCSG68 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3)magic / References: UniProt: Q8KNG3

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Non-polymers , 5 types, 1876 molecules

#2: Chemical	ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID / MES (buffer) Mass: 195.237 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM
#3: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	... ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 28 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-FMT / FORMIC ACID / Formic acid Mass: 46.025 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: CH₂O₂
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1823 / 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: 2.86 Å³/Da / Density % sol: 56.94 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1M MES, 12%(w/v)20,000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97915 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 13, 2013 / Details: mirror
Radiation	Monochromator: Si 111 crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97915 Å / Relative weight: 1
Reflection	Resolution: 2.099→34 Å / Num. all: 219087 / Num. obs: 219087 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -5 / Redundancy: 7.4 % / B_iso Wilson estimate: 22.064 Å² / R_merge(I) obs: 0.14 / Net I/σ(I): 16.6
Reflection shell	Resolution: 2.1→2.14 Å / Redundancy: 7.3 % / R_merge(I) obs: 0.72 / Mean I/σ(I) obs: 2.9 / Num. unique all: 10831 / % possible all: 100

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
SHELXD		phasing
MLPHARE		phasing
DM		model building
ARP		model building
WARP		model building
HKL-3000		phasing
PHENIX	(phenix.refine: 1.8.2_1309)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
DM		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.099→33.97 Å / SU ML: 0.19 / σ(F): 1.34 / Phase error: 18.26 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1905	10999	5.02 %	random
R_work	0.1516	-	-	-
all	0.1535	219047	-	-
obs	0.1535	219047	99.93 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.099→33.97 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22588	0	290	1823	24701

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	23311
X-RAY DIFFRACTION	f_angle_d	1.074	31756
X-RAY DIFFRACTION	f_dihedral_angle_d	13.921	8437
X-RAY DIFFRACTION	f_chiral_restr	0.068	3662
X-RAY DIFFRACTION	f_plane_restr	0.005	4156

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 (%)
2.0993-2.1232	0.2622	405	0.1951	6773	X-RAY DIFFRACTION	99
2.1232-2.1482	0.2481	350	0.1952	6817	X-RAY DIFFRACTION	100
2.1482-2.1744	0.2372	385	0.185	6872	X-RAY DIFFRACTION	100
2.1744-2.2019	0.2256	336	0.1777	6966	X-RAY DIFFRACTION	100
2.2019-2.2308	0.2351	362	0.1773	6854	X-RAY DIFFRACTION	100
2.2308-2.2614	0.2412	334	0.1786	6967	X-RAY DIFFRACTION	100
2.2614-2.2937	0.2187	387	0.1741	6851	X-RAY DIFFRACTION	100
2.2937-2.3279	0.2078	379	0.1658	6856	X-RAY DIFFRACTION	100
2.3279-2.3643	0.2201	383	0.1599	6944	X-RAY DIFFRACTION	100
2.3643-2.403	0.2219	365	0.1636	6855	X-RAY DIFFRACTION	100
2.403-2.4445	0.2148	395	0.1607	6880	X-RAY DIFFRACTION	100
2.4445-2.4889	0.2041	400	0.1605	6863	X-RAY DIFFRACTION	100
2.4889-2.5368	0.2125	363	0.1585	6925	X-RAY DIFFRACTION	100
2.5368-2.5885	0.1891	337	0.1487	6857	X-RAY DIFFRACTION	100
2.5885-2.6448	0.21	348	0.1476	6981	X-RAY DIFFRACTION	100
2.6448-2.7063	0.2064	384	0.1549	6857	X-RAY DIFFRACTION	100
2.7063-2.7739	0.2189	356	0.1525	6963	X-RAY DIFFRACTION	100
2.7739-2.8489	0.2054	362	0.1539	6888	X-RAY DIFFRACTION	100
2.8489-2.9327	0.2009	353	0.1615	6972	X-RAY DIFFRACTION	100
2.9327-3.0273	0.1956	352	0.1569	6941	X-RAY DIFFRACTION	100
3.0273-3.1354	0.1954	353	0.1587	6969	X-RAY DIFFRACTION	100
3.1354-3.2609	0.1965	374	0.1543	6919	X-RAY DIFFRACTION	100
3.2609-3.4091	0.1903	316	0.1586	6980	X-RAY DIFFRACTION	100
3.4091-3.5887	0.1909	389	0.1529	6963	X-RAY DIFFRACTION	100
3.5887-3.8133	0.1743	354	0.1455	6947	X-RAY DIFFRACTION	100
3.8133-4.1072	0.147	375	0.1291	7002	X-RAY DIFFRACTION	100
4.1072-4.5197	0.1546	398	0.1191	6997	X-RAY DIFFRACTION	100
4.5197-5.1717	0.1439	366	0.1235	7022	X-RAY DIFFRACTION	100
5.1717-6.5083	0.1852	352	0.154	7107	X-RAY DIFFRACTION	100
6.5083-33.9743	0.1673	386	0.1454	7260	X-RAY DIFFRACTION	99

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	1.0681	-0.2016	-0.4451	5.3739	-0.6275	0.9173	-0.0034	-0.0538	0.0485	0.1455	0.0084	-0.5558	-0.0668	0.3543	-0.0069	0.1181	-0.0287	-0.0146	0.2828	-0.0301	0.2233	50.8726	45.0021	50.9729
2	0.9301	0.1793	0.3222	3.8572	-0.1041	1.7444	-0.0315	0.0231	-0.1184	0.0385	0.0825	-0.381	0.1668	0.4368	-0.1129	0.1599	-0.0044	0.0042	0.2996	-0.0227	0.2094	50.1751	40.5254	59.19
3	2.6773	0.3692	0.5109	2.3433	0.9624	2.3761	-0.0344	-0.1396	0.0505	0.219	-0.0298	-0.0658	0.152	0.1043	-0.0537	0.1561	-0.0139	-0.0136	0.1645	-0.0045	0.1219	40.6216	46.1318	69.0292
4	1.5994	0.678	0.1907	1.4043	-0.0965	1.652	0.1441	-0.3539	0.2816	1.0631	-0.3157	0.3997	0.269	-0.3531	0.0258	0.512	-0.0925	0.0894	0.3695	-0.0726	0.2013	31.325	51.7104	82.7542
5	1.0592	-0.2472	0.114	2.0499	0.3017	0.8781	-0.0092	-0.1943	0.1492	0.3369	-0.0212	-0.0587	-0.0201	0.0613	0.0398	0.1875	-0.0435	0.0047	0.1993	-0.0308	0.1262	38.2661	53.18	69.692
6	1.3769	-0.0094	0.2387	1.1402	0.0662	0.7523	0.0024	-0.1463	0.345	0.1347	-0.0516	0.135	-0.1354	-0.0592	0.0622	0.169	-0.0251	0.0166	0.1636	-0.0481	0.2081	24.3371	63.6113	59.6257
7	2.52	-0.4708	-0.0509	2.0542	1.0126	2.2168	-0.0217	-0.4072	0.0823	0.3172	-0.05	0.2486	0.1599	-0.246	0.0591	0.1738	-0.0269	0.0323	0.2217	-0.0543	0.25	15.9177	57.8808	60.1684
8	0.5241	-0.1464	0.1411	2.5813	1.702	1.6991	-0.0127	0.0289	-0.0386	0.1149	-0.1173	0.4879	0.0612	-0.233	0.1554	0.1436	-0.0332	0.0284	0.2384	0.0021	0.256	19.227	32.685	51.8142
9	1.4425	-0.0427	0.1428	2.7909	0.1095	1.828	-0.0299	-0.3954	-0.1368	0.8111	0.0645	-0.2217	0.1748	0.0551	-0.0431	0.3584	0.0151	-0.0301	0.2633	0.032	0.1596	33.2484	22.2219	74.3975
10	1.0687	-0.2921	0.0158	0.8724	-0.0471	0.315	-0.0125	-0.1705	-0.2091	0.2108	-0.009	-0.003	0.0527	0.0033	0.0287	0.1765	-0.0261	0.0066	0.1482	0.0363	0.1576	38.3283	15.2082	62.8823
11	4.0981	-0.4863	0.8626	3.109	-0.9177	3.6847	0.0039	-0.4425	0.0303	0.3373	0.0132	-0.2426	-0.1623	0.0584	-0.0324	0.1438	-0.0178	-0.0176	0.1646	0.0216	0.2344	54.3479	15.8117	59.5337
12	0.3864	-0.339	0.1969	1.9556	0.0296	1.2578	-0.0093	0.0403	0.0661	-0.0706	0.0437	-0.4442	-0.0662	0.2868	-0.0165	0.128	-0.0204	0.026	0.2569	-0.0065	0.2281	51.1852	33.0054	38.5142
13	3.2695	-0.9752	0.1168	1.2382	0.7744	5.039	0.2008	0.1855	-0.0751	-0.6691	-0.063	-0.0693	-0.0005	-0.2595	-0.1282	0.339	-0.0229	0.032	0.136	-0.0157	0.1598	39.7118	27.977	17.8394
14	1.1815	0.194	-0.194	2.72	0.3513	1.1463	-0.0316	0.2643	-0.1137	-0.7021	0.0051	-0.029	-0.0098	0.0707	0.0196	0.3057	0.0088	0.0093	0.1958	-0.0286	0.136	38.8623	22.5412	18.2232
15	2	0.8641	0.1236	1.4616	0.4929	0.7956	-0.0367	0.1254	-0.0871	-0.1361	0.0014	0.1743	0.0578	-0.0831	0.0463	0.1705	-0.0068	-0.0077	0.1236	-0.0035	0.1561	24.627	13.7144	31.0769
16	4.1883	0.4693	1.1941	2.5237	0.9178	3.2364	0.0061	0.3138	-0.0308	-0.1704	-0.0539	0.3442	0.2854	-0.2771	-0.0271	0.1891	-0.0429	0.0007	0.1674	-0.0206	0.2288	16.8576	12.8757	31.1034
17	1.0134	-0.0849	-0.5365	2.3599	0.948	1.4841	-0.012	0.0557	0.0216	-0.1639	-0.0352	0.3919	0.0073	-0.2617	0.0795	0.1193	-0.0035	-0.0327	0.2037	0.0119	0.2035	19.8582	41.7277	38.9071
18	1.0925	-0.2711	0.2817	2.7453	0.1958	1.7887	-0.0338	0.2865	0.1781	-0.898	-0.0022	-0.3433	-0.18	0.1806	0.0544	0.4436	-0.0513	0.0708	0.2176	0.0281	0.2037	34.9931	52.8239	17.5584
19	1.1207	0.6498	0.0671	1.3761	0.0182	0.4008	-0.0628	0.0894	0.1442	-0.2697	0.0375	0.0181	-0.0337	0.0159	0.0244	0.1793	-0.0007	0.0067	0.1294	0.0166	0.1346	38.8109	60.1473	29.2432
20	3.9265	0.6595	-0.635	3.2876	-0.9831	4.6452	-0.0695	0.4221	-0.14	-0.4405	-0.0023	-0.3201	0.2012	0.2793	0.0316	0.1913	-0.0004	0.028	0.164	0.0095	0.2323	54.3334	60.148	33.9933
21	4.7303	-0.27	-1.3463	0.9989	-0.4348	1.0739	0.0509	0.1253	-0.468	-0.0046	-0.0072	0.0573	0.2808	-0.0442	-0.0747	0.1922	-0.0102	-0.0252	0.1307	-0.0226	0.209	28.8648	22.1995	128.8984
22	3.6743	0.3613	0.244	1.0187	-0.1881	1.669	0.2679	0.2191	-0.3902	0.1299	-0.1356	-0.0839	0.3107	0.1252	-0.0196	0.2457	-0.0013	-0.0166	0.1436	-0.016	0.2044	33.1424	23.3915	120.2788
23	1.6795	0.4737	0.533	1.4412	-0.0427	2.9286	-0.2835	0.803	0.1755	-0.3212	0.3288	0.2013	-0.2544	-0.0341	-0.0166	0.1714	-0.0738	-0.0427	0.3701	0.0327	0.1401	25.6537	35.5515	105.0331
24	2.3602	0.1808	0.1555	1.0316	0.2612	2.0427	-0.1237	0.7098	0.1993	-0.3131	-0.0026	0.1612	-0.2001	0.1449	0.1049	0.2275	-0.0338	-0.0531	0.3763	0.0393	0.1837	16.834	37.7113	101.9874
25	1.4216	-0.4573	-0.0422	0.9964	0.1563	0.4846	-0.0068	0.1456	0.0427	-0.0525	0.0038	0.14	-0.0313	-0.0187	0.0019	0.1206	-0.0177	-0.0062	0.15	0.0115	0.1312	15.3078	42.7294	117.9073
26	2.7491	-0.6172	1.3944	4.1813	-0.8636	3.602	-0.0446	0.4296	0.2887	-0.319	-0.0463	-0.1509	-0.3128	0.2144	0.0669	0.169	-0.0052	0.0029	0.2216	0.031	0.2679	14.5213	56.0498	118.9079
27	2.7268	-0.0669	0.2065	0.4009	0.3191	1.0839	-0.0175	0.0944	0.4788	0.0313	0.0086	-0.0077	-0.1954	-0.0118	0.0201	0.215	-0.0158	0.0029	0.155	0.0286	0.2433	41.2118	52.8956	126.4341
28	1.5374	-0.3091	-0.2192	2.618	-0.3413	3.068	0.0002	0.7606	-0.0417	-0.2736	0.0341	-0.205	0.227	0.142	-0.0754	0.1366	-0.0066	0.0144	0.3626	-0.0059	0.1797	48.2537	41.1816	106.3444
29	2.6195	-0.4591	0.2924	1.1747	-0.2632	0.9307	0.0255	0.7795	-0.0912	-0.2643	-0.0814	-0.1522	0.0104	0.0913	0.044	0.1802	-0.0252	0.0334	0.3591	-0.0161	0.168	53.6082	40.5235	107.1144
30	1.6102	-0.9963	-0.5047	1.7095	0.1267	0.6526	-0.0015	0.2182	-0.3089	-0.111	-0.0654	-0.0089	0.1069	0.0546	0.0651	0.1281	-0.0006	-0.0093	0.1975	-0.0371	0.2227	61.0273	24.7146	121.1998
31	4.3425	0.2838	2.0099	0.25	1.0042	5.6173	0.4859	-0.6157	-0.9943	0.0621	-0.0419	-0.282	0.9322	-0.1473	-0.4284	0.2942	0.0028	-0.0582	0.1664	0.0577	0.3269	51.8891	22.2877	137.007
32	2.5805	0.4823	-0.8631	0.9335	0.7982	2.9493	0.1751	-0.0943	-0.4896	0.2023	-0.2234	0.0421	0.3056	-0.0535	0.0821	0.178	0.0077	-0.0176	0.1382	0.0223	0.2469	32.0778	20.6168	141.5418
33	2.6101	0.437	0.6237	1.7302	0.3585	3.1109	0.0445	-0.1735	-0.1907	0.1123	-0.0395	-0.1023	0.2393	-0.0195	0.0119	0.1671	-0.0114	-0.019	0.125	0.0413	0.1299	44.9744	28.8766	151.3915
34	1.7822	-1.8978	-0.505	2.1822	-0.0949	3.8395	-0.243	-1.471	0.9646	0.3494	0.4219	-0.2986	-0.3735	-0.4901	-0.0624	0.4112	0.011	-0.0943	0.6583	-0.1643	0.187	47.1728	41.2189	169.2348
35	1.2654	0.6886	-0.3008	1.4971	0.1815	1.5837	0.1234	-0.9095	-0.0874	0.5969	-0.3386	-0.3384	-0.2028	-0.1113	0.1628	0.3383	-0.0353	-0.1371	0.5027	0.0258	0.235	58.179	36.6652	167.7403
36	1.5251	0.2018	-0.3482	0.8681	0.1926	0.2329	0.0105	-0.3292	-0.1483	0.1926	-0.0118	-0.1095	0.0766	0.0455	-0.0091	0.1911	-0.0037	-0.0385	0.1859	0.0271	0.1249	48.2646	32.4219	154.6499
37	3.1099	1.7547	0.0079	3.2965	0.303	0.7278	-0.1083	-0.0331	-0.0564	0.0178	0.076	-0.4314	-0.0104	0.0832	0.0187	0.1327	0.0332	-0.0269	0.1316	0.0166	0.1424	57.7311	41.8415	141.1843
38	1.197	-0.6462	0.3342	2.9033	-1.2042	0.548	-0.1558	-0.2828	0.2	0.6907	0.1007	-0.2317	-0.2284	-0.0132	0.0498	0.2877	0.0088	-0.0953	0.1993	-0.0375	0.2534	59.5885	54.1516	152.2522
39	2.8484	1.2594	0.181	4.6099	1.0448	4.11	-0.0479	0.0403	0.3718	0.2069	0.1573	-0.2485	-0.1589	0.1314	-0.0985	0.1239	0.0206	-0.0812	0.1252	-0.0072	0.2542	60.982	57.1699	143.789
40	1.4415	-0.2674	0.4334	0.9305	-0.3121	1.4511	-0.0403	-0.0578	0.4165	0.1014	-0.0044	-0.0352	-0.2679	-0.0452	0.0563	0.2407	0.0144	0.0134	0.1178	-0.0157	0.2279	29.2962	52.2006	141.2487
41	2.4306	0.8612	0.0269	1.4666	-0.0126	0.544	0.1085	-0.5654	-0.05	0.3703	-0.1451	0.1552	-0.0394	-0.0448	0.0222	0.2243	0.0104	0.0642	0.2375	0.0082	0.1437	17.5896	37.3144	156.1493
42	1.4868	-0.2714	-0.4264	2.5488	0.4234	1.0688	-0.0143	-0.202	-0.1286	0.2849	-0.0039	0.1727	0.0754	-0.0521	0.0568	0.1421	-0.0096	0.0359	0.1707	0.0292	0.2226	10.165	19.2194	146.9506

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 4 through 38 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 39 through 65 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 66 through 86 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 87 through 143 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 144 through 233 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 234 through 314 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 315 through 379 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 3 through 51 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 52 through 143 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 144 through 314 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 315 through 380 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 3 through 65 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 66 through 100 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 101 through 233 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 234 through 343 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 344 through 381 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 4 through 51 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 52 through 143 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 144 through 314 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 315 through 379 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 3 through 38 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 39 through 65 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 66 through 100 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 101 through 194 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 195 through 314 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 315 through 378 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 3 through 65 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 66 through 100 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 101 through 233 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 234 through 379 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 3 through 22 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 23 through 51 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 52 through 86 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 87 through 124 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 125 through 164 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 165 through 233 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 234 through 267 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 268 through 350 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 351 through 380 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 3 through 65 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 66 through 267 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 268 through 380 )

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