PDB-9dr5: Crystal structure of Catechol 1,2-dioxygenase from Burkholderia m...

ID or keywords:

Entry

Database: PDB / ID: 9dr5

Title

Crystal structure of Catechol 1,2-dioxygenase from Burkholderia multivorans (Zinc bound, P1 form)

Components

Catechol 1,2-dioxygenase

Keywords

HYDROLASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / Catechol 1 / 2-dioxygenase

Function / homology

Function and homology information

catechol-containing compound catabolic process / catechol 1,2-dioxygenase / catechol 1,2-dioxygenase activity / beta-ketoadipate pathway / ferric iron binding
Similarity search - Function

Biological species

Burkholderia multivorans ATCC 17616 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.71 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 Catechol 1,2-dioxygenase from Burkholderia multivorans (Zinc bound, P1 form)
Authors: Enayati, P. / Liu, L. / Lovell, S. / Buchko, G.W. / Battaile, K.P.

History

Deposition	Sep 25, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 2, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9dr5.cif.gz	1004 KB	Display	PDBx/mmCIF format
PDB format	pdb9dr5.ent.gz	835.4 KB	Display	PDB format
PDBx/mmJSON format	9dr5.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9dr5_validation.pdf.gz	6.6 MB	Display	wwPDB validaton report
Full document	9dr5_full_validation.pdf.gz	6.7 MB	Display
Data in XML	9dr5_validation.xml.gz	133.6 KB	Display
Data in CIF	9dr5_validation.cif.gz	183.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/dr/9dr5 ftp://data.pdbj.org/pub/pdb/validation_reports/dr/9dr5	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

Deposited unit

A: Catechol 1,2-dioxygenase

B: Catechol 1,2-dioxygenase

C: Catechol 1,2-dioxygenase

D: Catechol 1,2-dioxygenase

E: Catechol 1,2-dioxygenase

F: Catechol 1,2-dioxygenase

G: Catechol 1,2-dioxygenase

H: Catechol 1,2-dioxygenase

hetero molecules

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

1

A: Catechol 1,2-dioxygenase

B: Catechol 1,2-dioxygenase

hetero molecules

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

2

C: Catechol 1,2-dioxygenase

D: Catechol 1,2-dioxygenase

hetero molecules

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

3

E: Catechol 1,2-dioxygenase

F: Catechol 1,2-dioxygenase

hetero molecules

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

4

G: Catechol 1,2-dioxygenase

H: Catechol 1,2-dioxygenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	84.970, 86.270, 110.161
Angle α, β, γ (deg.)	106.04, 96.74, 113.15
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Catechol 1,2-dioxygenase / BumuA.00117.a.B1 Mass: 34518.656 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia multivorans ATCC 17616 (bacteria) Gene: catA / Plasmid: BumuA.00117.a.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A0A0H3KXJ8, catechol 1,2-dioxygenase

#1: Protein

Catechol 1,2-dioxygenase / BumuA.00117.a.B1

Mass: 34518.656 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Burkholderia multivorans ATCC 17616 (bacteria)
Gene: catA / Plasmid: BumuA.00117.a.B1 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A0A0H3KXJ8, catechol 1,2-dioxygenase

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Non-polymers , 7 types, 2570 molecules

#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-12P / DODECAETHYLENE GLYCOL / POLYETHYLENE GLYCOL PEG400 Mass: 546.646 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₄H₅₀O₁₃ / Comment: precipitant*YM
#4: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#5: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₂H₃O₂
#6: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#7: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2520 / 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: 2.5 Å³/Da / Density % sol: 50.76 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 4.6 Details: 20% 3350, 0.5M NaCl, 0.1M NaAc 4.6, BumuA.00107.d.A2.PW32075 at 21.7 mg/mL. plate 14238 well B2 drop 2. Protein was prepared in the presence if ZnCl2. Puck: PSL-1607, Cryo: 20% (v/v) PEG 200 ...Details: 20% 3350, 0.5M NaCl, 0.1M NaAc 4.6, BumuA.00107.d.A2.PW32075 at 21.7 mg/mL. plate 14238 well B2 drop 2. Protein was prepared in the presence if ZnCl2. Puck: PSL-1607, Cryo: 20% (v/v) PEG 200 + 80% (v/v) crystallant

Crystal

Density Matthews: 2.5 Å³/Da / Density % sol: 50.76 %

Crystal grow

Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 4.6
Details: 20% 3350, 0.5M NaCl, 0.1M NaAc 4.6, BumuA.00107.d.A2.PW32075 at 21.7 mg/mL. plate 14238 well B2 drop 2. Protein was prepared in the presence if ZnCl2. Puck: PSL-1607, Cryo: 20% (v/v) 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: Jul 14, 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: 1.71→102.35 Å / Num. obs: 278593 / % possible obs: 96.4 % / Redundancy: 3.5 % / CC_1/2: 0.998 / R_merge(I) obs: 0.066 / R_pim(I) all: 0.041 / R_rim(I) all: 0.078 / Χ²: 1.02 / Net I/σ(I): 10.1 / Num. measured all: 987993
Reflection shell	Resolution: 1.71→1.75 Å / % possible obs: 95.8 % / Redundancy: 3.6 % / R_merge(I) obs: 0.709 / Num. measured all: 72882 / Num. unique obs: 20527 / CC_1/2: 0.632 / R_pim(I) all: 0.439 / R_rim(I) all: 0.836 / Χ²: 0.98 / Net I/σ(I) obs: 1.7

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Processing

Software

Name	Version	Classification
PHENIX	(1.21rc1_5156: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.71→51.99 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 18.02 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.183	14078	5.05 %
R_work	0.1506	-	-
obs	0.1522	278542	96.39 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.71→51.99 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18792	0	566	2520	21878

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	20229
X-RAY DIFFRACTION	f_angle_d	0.862	27328
X-RAY DIFFRACTION	f_dihedral_angle_d	13.449	7472
X-RAY DIFFRACTION	f_chiral_restr	0.053	2924
X-RAY DIFFRACTION	f_plane_restr	0.009	3646

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 (%)
1.71-1.73	0.3108	484	0.2678	8714	X-RAY DIFFRACTION	96
1.73-1.75	0.2963	460	0.2494	8836	X-RAY DIFFRACTION	96
1.75-1.77	0.272	462	0.2396	8750	X-RAY DIFFRACTION	96
1.77-1.79	0.2609	471	0.2285	8778	X-RAY DIFFRACTION	96
1.79-1.82	0.2676	491	0.2154	8696	X-RAY DIFFRACTION	96
1.82-1.84	0.2487	501	0.206	8756	X-RAY DIFFRACTION	96
1.84-1.87	0.2213	487	0.187	8745	X-RAY DIFFRACTION	96
1.87-1.9	0.2194	487	0.1765	8707	X-RAY DIFFRACTION	95
1.9-1.93	0.2091	466	0.1706	8721	X-RAY DIFFRACTION	95
1.93-1.96	0.2232	470	0.1736	8728	X-RAY DIFFRACTION	96
1.96-1.99	0.2109	513	0.1727	8800	X-RAY DIFFRACTION	97
1.99-2.03	0.2191	494	0.1799	8809	X-RAY DIFFRACTION	97
2.03-2.07	0.1886	451	0.1461	8871	X-RAY DIFFRACTION	97
2.07-2.11	0.1724	437	0.1403	8893	X-RAY DIFFRACTION	97
2.11-2.15	0.1884	461	0.1406	8915	X-RAY DIFFRACTION	97
2.15-2.2	0.1895	448	0.1412	8872	X-RAY DIFFRACTION	97
2.2-2.26	0.1804	495	0.1403	8881	X-RAY DIFFRACTION	97
2.26-2.32	0.1633	462	0.1313	8853	X-RAY DIFFRACTION	97
2.32-2.39	0.1757	474	0.1333	8924	X-RAY DIFFRACTION	97
2.39-2.47	0.173	471	0.1355	8877	X-RAY DIFFRACTION	97
2.47-2.55	0.1814	454	0.1426	8969	X-RAY DIFFRACTION	98
2.55-2.66	0.1759	452	0.1456	8913	X-RAY DIFFRACTION	97
2.66-2.78	0.1586	435	0.1378	8916	X-RAY DIFFRACTION	97
2.78-2.92	0.178	465	0.1461	8809	X-RAY DIFFRACTION	96
2.92-3.11	0.1945	512	0.1583	8652	X-RAY DIFFRACTION	95
3.11-3.35	0.1963	420	0.1572	8582	X-RAY DIFFRACTION	93
3.35-3.68	0.1731	440	0.1515	8556	X-RAY DIFFRACTION	93
3.68-4.22	0.161	494	0.1247	8903	X-RAY DIFFRACTION	98
4.22-5.31	0.1367	511	0.1194	9010	X-RAY DIFFRACTION	99
5.31-51.99	0.1794	410	0.1622	9028	X-RAY DIFFRACTION	98

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	0.1558	0.0533	0.0894	0.1842	-0.0981	0.1485	-0.0006	0.0497	0.3431	-0.0851	-0.0039	-0.0671	-0.2858	0.259	-0.0058	0.2666	-0.0323	-0.0345	0.2186	0.0388	0.3142	-9.2027	63.4772	-27.8475
2	0.6222	-0.4306	0.4209	0.3944	-0.2446	0.2954	-0.0397	0.0337	0.0937	0.0175	-0.0393	-0.0558	-0.0251	0.0575	-0	0.1735	-0.019	0.0037	0.1969	0.0213	0.183	-1.2726	48.9385	-18.8081
3	0.1444	-0.0926	0.1173	0.0837	-0.023	0.1424	-0.1163	-0.1929	-0.0313	0.1108	-0.0015	-0.0411	-0.0746	0.1198	-0.0002	0.2127	-0.0154	-0.0161	0.259	0.0057	0.2042	9.7412	43.4751	0.6043
4	0.6169	-0.3162	-0.0695	0.7779	-0.1586	0.4056	-0.0708	-0.2623	-0.1038	0.2005	0.0572	0.0159	0.0196	-0.0072	-0.0003	0.2276	0.0077	0.0236	0.2644	0.0295	0.1839	8.1655	32.2424	6.7806
5	0.6802	-0.1793	0.2237	0.5697	-0.2244	0.3697	-0.0527	-0.0035	-0.0377	0.1139	0.0052	-0.0487	0.0387	0.133	-0	0.1893	0.0073	0.0063	0.2212	0.0116	0.1843	12.6892	33.1189	-3.2299
6	0.379	0.0252	0.1791	0.1758	-0.013	0.4329	-0.1667	-0.1885	0.1391	0.2674	0.0441	-0.1018	-0.1993	-0.008	-0.0019	0.2416	0.0039	-0.0245	0.2502	-0.0055	0.253	10.6584	45.1408	4.554
7	0.2429	-0.123	-0.0986	0.2075	-0.0652	0.1298	-0.0699	0.1725	0.0572	-0.2635	0.0254	-0.1163	-0.0261	0.2219	-0.014	0.1726	-0.0151	-0.0001	0.2755	0.0095	0.2692	11.9038	44.4376	-22.7249
8	0.3265	-0.1266	0.5784	0.1755	-0.2979	0.7771	-0.0757	0.0353	0.0945	-0.0185	-0.0041	-0.0484	-0.0221	0.0534	-0	0.1668	-0.0117	0.0091	0.1798	0.0158	0.1888	-6.0195	50.3229	-22.9999
9	0.7328	-0.1398	-0.1902	0.6431	0.2709	0.4866	0.0195	0.0714	0.0031	-0.1042	-0.0444	0.1174	0.0029	-0.1192	0	0.1874	-0.027	-0.0254	0.204	-0.0056	0.1907	-35.4931	48.2086	-29.8169
10	0.6652	-0.1819	-0.239	0.5108	-0.0533	0.4258	-0.0784	0.1184	0.1808	-0.0818	0.0119	0.0812	-0.0549	-0.0046	-0	0.1932	-0.0177	-0.0265	0.1788	0.0062	0.2313	-30.5594	56.9702	-28.6786
11	0.3035	0.0468	0.3174	0.3324	-0.0082	0.3294	0.0623	0.1796	-0.114	-0.2555	-0.0487	0.0949	0.1262	0.0142	0	0.2971	0.0027	-0.0046	0.2555	0.0041	0.2112	-27.6345	46.2182	-38.0267
12	0.2834	-0.2272	-0.1453	0.2155	0.0013	0.5334	0.1576	-0.2008	0.2189	0.0793	0.0913	-0.4	-0.1598	0.5643	0.0158	0.2588	-0.0431	-0.0193	0.2202	0.0084	0.3025	-27.7781	43.971	-74.5311
13	0.3747	-0.2574	0.2953	0.2189	-0.2702	0.3316	-0.0312	0.0198	0.05	0.0008	-0.0745	-0.1137	0.0111	0.081	-0.0051	0.1678	-0.0062	-0.015	0.1979	0.0239	0.2229	-20.082	28.5798	-67.4054
14	0.3364	-0.0697	0.2643	0.1382	0.0584	0.2902	-0.0553	-0.1223	-0.0109	0.1936	0.0422	-0.0408	0.0755	-0.0383	0	0.2457	0.0025	0.0026	0.2419	0.0318	0.2407	-10.8259	11.9973	-44.4974
15	0.2534	-0.2618	-0.2488	0.2586	0.2622	0.341	0.0437	-0.1485	-0.0492	0.1856	-0.0357	-0.0277	0.1245	-0.0475	-0	0.218	-0.0039	-0.0008	0.2212	0.0239	0.2013	-10.4566	10.4952	-44.09
16	0.1294	-0.1785	-0.1027	0.4072	0.0671	0.1043	0.0142	-0.0474	-0.0563	0.1282	-0.0073	0.0282	0.1639	0.0727	0	0.2639	-0.005	-0.0201	0.2422	0.0362	0.2434	-10.1481	8.6398	-46.1839
17	0.4218	0.1067	0.2846	0.8856	-0.0345	0.2215	-0.0087	0.0383	-0.0264	0.0264	-0.0789	-0.1243	0.0437	0.071	-0.0008	0.2023	0.0282	0.0052	0.2272	0.0403	0.2389	-6.3007	10.4989	-53.8398
18	0.3132	0.1837	-0.1602	0.2097	0.0678	0.5401	-0.0583	-0.2109	0.0972	0.1987	0.0267	-0.091	-0.0679	-0.0063	0	0.2338	0.0049	-0.0408	0.2674	0.006	0.3203	-8.1625	21.4793	-44.7542
19	0.0342	-0.0814	0.0211	1.0016	-0.6351	0.4215	-0.1247	0.2888	0.109	-0.5592	-0.0581	-0.2727	-0.0204	0.4675	-0.0758	0.2401	0.0155	0.0251	0.3084	0.0693	0.343	-6.9921	24.268	-71.8013
20	0.3155	-0.214	0.4616	0.2346	-0.4018	0.6584	-0.0459	0.0375	0.1119	0.0046	-0.0348	-0.0961	-0.0044	0.0773	-0	0.1553	-0.0076	-0.0039	0.1693	0.0155	0.2065	-24.5978	30.2975	-71.099
21	0.8467	0.1778	0.2082	0.3787	0.2115	0.5341	-0.0176	0.0137	0.0056	-0.016	-0.0009	0.0354	0.0416	-0.0857	-0	0.1779	-0.0153	-0.0002	0.1903	-0.0115	0.1711	-52.1009	30.1418	-76.3562
22	0.6666	0.0625	-0.0529	0.6402	-0.1006	0.6594	-0.0589	0.0791	0.0819	-0.0447	0.0395	0.0574	-0.0967	-0.1172	-0	0.1758	0.0128	-0.0059	0.1935	0.0001	0.1919	-53.0845	38.6443	-79.3247
23	0.4215	0.2609	0.2307	0.4345	-0.0027	0.3485	0.0422	0.1699	-0.1242	-0.161	-0.0516	0.0229	0.0582	-0.0226	-0	0.2249	0.0062	0.0123	0.2145	-0.0081	0.1834	-46.7032	27.8429	-86.1711
24	0.2399	-0.1576	-0.1638	0.1717	0.0392	0.1671	-0.073	-0.2734	-0.1364	0.0839	0.0169	-0.0275	0.2188	0.0329	-0.0112	0.2809	0.0226	0.0202	0.2151	0.0506	0.2359	-30.0657	6.1551	11.8386
25	0.2471	-0.2792	-0.2464	0.4559	0.1262	0.3164	-0.0162	-0.079	-0.0258	0.0745	0.0306	0.0768	0.0217	0.0196	-0	0.1937	0.0004	-0.0033	0.176	0.009	0.1959	-36.5624	23.1084	7.8942
26	0.0786	0.1199	0.0394	0.1547	0.0546	0.0175	0.0731	-0.1389	0.0532	0.1148	-0.0455	-0.0766	-0.0277	0.108	-0	0.2023	-0.0053	-0.0127	0.2133	-0.0257	0.2112	-36.0915	47.441	17.5424
27	0.5452	-0.1597	0.1442	0.6509	0.0081	0.2607	0.0183	-0.0408	0.0886	-0.0403	0.0104	-0.013	-0.0901	0.0405	0	0.1642	-0.0183	0.0013	0.1555	-0.0239	0.182	-35.7668	56.3864	11.0138
28	0.2487	-0.0709	0.027	0.1435	-0.0429	0.0424	-0.0017	-0.0205	0.0196	-0.0667	-0.0206	0.011	-0.0343	0.0073	0	0.2037	-0.0021	-0.0093	0.1702	-0.0031	0.1926	-41.0575	45.6555	3.8922
29	0.5724	-0.0238	-0.3152	0.6274	0.1527	0.6382	0.0127	-0.0111	0.0387	0.0794	0.0108	0.1215	-0.0374	-0.0163	0	0.1794	0.0061	-0.0151	0.1779	-0.0029	0.2064	-46.2541	53.4896	12.6461
30	0.1908	0.033	0.0569	0.1732	0.0429	0.0772	-0.0464	-0.1767	-0.0348	0.2723	0.1236	-0.2967	0.1369	0.3082	-0.0188	0.2843	0.0517	-0.0515	0.2569	-0.0082	0.1906	-31.2717	40.6205	23.3991
31	0.1378	-0.1915	-0.0892	0.3403	0.0624	0.09	-0.0218	-0.069	-0.0487	0.011	0.0381	0.3538	0.0473	-0.3046	-0.0178	0.1954	0.0022	0.0314	0.2327	0.0115	0.2741	-50.4633	26.1647	9.4602
32	0.3416	-0.3181	-0.2177	0.5687	0.226	0.3371	-0.0571	-0.0363	-0.0305	0.0704	0.0235	0.052	0.0641	-0.0144	-0	0.2047	-0.0061	0.0015	0.1678	0.0129	0.2049	-34.3403	18.6212	5.3451
33	0.6988	-0.1109	-0.1665	0.8106	-0.1106	0.4803	-0.1224	0.1219	-0.0102	-0.3062	0.0161	-0.0602	0.0762	0.0493	-0.1931	0.3129	-0.0193	0.0668	0.1978	0.0087	0.1841	-14.86	6.205	-14.8443
34	1.0081	0.19	0.3152	0.531	0.1811	1.144	-0.12	0.169	-0.0705	-0.2656	-0.013	-0.0751	0.2162	0.0777	-0.6169	0.338	-0.0309	0.0823	0.2078	-0.0024	0.2405	-12.5889	5.9934	-12.5884
35	0.8475	0.1513	-0.0772	0.8835	-0.0118	0.2468	-0.1462	0.0242	-0.0989	-0.1297	0.0291	-0.0665	0.0951	0.064	-0.0326	0.255	0.0175	0.0484	0.1644	0.018	0.2148	-15.1999	3.3762	-4.511
36	0.3312	-0.162	-0.1428	0.3148	-0.0581	0.4219	0.0203	0.2219	-0.1053	-0.3185	-0.0855	-0.0701	0.1297	-0.088	-0.0274	0.3385	-0.0332	0.0142	0.2108	-0.0099	0.2628	-25.4916	3.5033	-14.9466
37	0.1545	-0.1572	-0.0508	0.2905	-0.0503	0.0864	0.122	0.0128	-0.2628	0.2406	0.0288	-0.1041	0.138	0.1242	0.0008	0.2466	-0.0211	-0.0017	0.2051	0.0311	0.2021	-49.8127	-17.6045	-42.257
38	0.2242	-0.3188	-0.1906	0.5941	0.1635	0.189	0.0316	-0.0389	-0.0026	0.1004	-0.0339	0.0627	0.0033	-0.0228	0	0.1985	-0.0095	0.017	0.2008	-0.0076	0.1592	-55.7094	0.0403	-43.7536
39	0.0177	-0.057	-0.0324	0.1669	0.1018	0.0574	0.0553	-0.028	0.015	0.1035	-0.0845	0.006	0.0173	-0.0076	0	0.1948	-0.0121	0.0016	0.2366	-0.0255	0.1897	-56.6462	19.7723	-31.8022
40	0.3419	-0.0802	0.2082	0.5124	-0.048	0.2635	0.0031	-0.0423	0.0928	-0.0078	-0.0452	-0.0473	-0.0538	0.0731	-0	0.1764	-0.0189	0.0019	0.2071	-0.0151	0.1844	-55.2091	31.576	-37.6215
41	0.1199	-0.1146	0.0041	0.5139	-0.1246	0.3678	-0.0182	-0.0247	0.0393	0.0845	-0.0616	0.0503	0.0409	-0.0526	-0	0.1616	-0.0023	-0.001	0.21	-0.0382	0.175	-64.0674	24.5468	-38.9623
42	0.2784	0.1772	0.0397	0.3775	0.3123	0.3502	-0.0629	-0.0721	0.015	0.1432	0.0529	-0.0179	0.0886	-0.0091	-0	0.2316	0.0141	0.0134	0.2396	-0.0179	0.1989	-55.2815	21.9262	-28.0255
43	0.1189	-0.0771	-0.0313	0.3386	-0.1697	0.3963	0.1104	-0.089	-0.0263	-0.0299	0.1018	0.4449	0.3653	-0.5083	0.049	0.2219	-0.0431	0.0244	0.2637	-0.002	0.2397	-69.7755	2.7578	-41.6847
44	0.5315	-0.3992	-0.2797	0.5802	0.2299	0.4008	0.0662	0.057	-0.0348	-0.0578	-0.0582	0.0044	0.0329	-0.0197	0.0002	0.2063	0.0146	-0.0064	0.1786	-0.004	0.156	-40.3495	-13.2791	-60.9396

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 27 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 28 through 95 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 96 through 115 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 116 through 206 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 207 through 280 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 281 through 311 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 2 through 27 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 28 through 95 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 96 through 206 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 207 through 280 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 281 through 311 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 2 through 27 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 28 through 95 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 96 through 132 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 133 through 177 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 178 through 206 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 207 through 280 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 281 through 311 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 2 through 27 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 28 through 95 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 96 through 230 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 231 through 280 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 281 through 311 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 2 through 27 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 28 through 94 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 95 through 118 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 119 through 188 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 189 through 230 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 231 through 290 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 291 through 309 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 2 through 27 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 28 through 95 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 96 through 177 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 178 through 206 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 207 through 280 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 281 through 311 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 2 through 27 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 28 through 95 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 96 through 115 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 116 through 206 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 207 through 280 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 281 through 311 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 2 through 27 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 28 through 310 )

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