PDB-8cg1: Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. ...

ID or keywords:

Entry

Database: PDB / ID: 8cg1

Title

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H12

Components

Adenosylhomocysteinase

Keywords

HYDROLASE / Fragment screening / protein-ligand complex / drug discovery / SAM-DEPENDENT METHYLATION REACTIONS / SAHase / AHCY

Function / homology

Function and homology information

L-homocysteine biosynthetic process / adenosylhomocysteinase / adenosylhomocysteinase activity / S-adenosylmethionine cycle / one-carbon metabolic process / cytosol
Similarity search - Function

Biological species

Pseudomonas aeruginosa PAO1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.02 Å

Authors

Malecki, P.H. / Gawel, M. / Stepniewska, M. / Brzezinski, K.

Funding support

Poland, 1items

Citation

Journal: To be published
Title: Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H12
Authors: Malecki, P.H. / Gawel, M. / Stepniewska, M. / Brzezinski, K.

History

Deposition	Feb 3, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 21, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8cg1.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb8cg1.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	8cg1.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/cg/8cg1 ftp://data.pdbj.org/pub/pdb/validation_reports/cg/8cg1	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	#210 - Jun 2017 Adenine Riboswitch in Action similarity (1) #130 - Oct 2010 Riboswitches similarity (1) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (1)

Deposited unit

A: Adenosylhomocysteinase

B: Adenosylhomocysteinase

C: Adenosylhomocysteinase

D: Adenosylhomocysteinase

G: Adenosylhomocysteinase

H: Adenosylhomocysteinase

I: Adenosylhomocysteinase

J: Adenosylhomocysteinase

hetero molecules

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

1

A: Adenosylhomocysteinase

B: Adenosylhomocysteinase

C: Adenosylhomocysteinase

D: Adenosylhomocysteinase

hetero molecules

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

2

G: Adenosylhomocysteinase

H: Adenosylhomocysteinase

I: Adenosylhomocysteinase

J: Adenosylhomocysteinase

hetero molecules

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

Unit cell

Length a, b, c (Å)	109.409, 103.215, 175.493
Angle α, β, γ (deg.)	90.00, 99.57, 90.00
Int Tables number	3
Space group name H-M	P121

Components on special symmetry positions

ID	Model	Components
1	1	A-904- HOH

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Protein , 1 types, 8 molecules ABCDGHIJ

#1: Protein	Adenosylhomocysteinase / S-adenosyl-L-homocysteine hydrolase / AdoHcyase Mass: 51735.031 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) / Strain: PAO1 / Gene: ahcY, sahH, PA0432 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 CodonPlus RILP / References: UniProt: Q9I685, adenosylhomocysteinase

#1: Protein

Adenosylhomocysteinase / S-adenosyl-L-homocysteine hydrolase / AdoHcyase

Mass: 51735.031 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas aeruginosa PAO1 (bacteria) / Strain: PAO1 / Gene: ahcY, sahH, PA0432 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21 CodonPlus RILP / References: UniProt: Q9I685, adenosylhomocysteinase

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Non-polymers , 7 types, 2565 molecules

#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-ADE / ADENINE Mass: 135.127 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₅H₅N₅
#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#5: Chemical	... ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 26 / Source method: obtained synthetically / Formula: PO₄
#6: Chemical	ChemComp-DMS / DIMETHYL SULFOXIDE Mass: 78.133 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₆OS / Comment: DMSO, precipitant*YM
#7: Chemical	ChemComp-SZA / ~{N}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide Mass: 232.301 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₂H₁₂N₂OS / Feature type: SUBJECT OF INVESTIGATION
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2509 / 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: 2.36 Å³/Da / Density % sol: 47.9 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 50 mM KH2PO4, 20% (w/v) PEG8000, 20% (v/v) glycerol

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

BESSY

/ Beamline: 14.2 / Wavelength: 0.9184 Å

Detector

Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Aug 27, 2021

Radiation

Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9184 Å / Relative weight: 1

Reflection

Resolution: 2.02→48.34 Å / Num. obs: 251335 / % possible obs: 99.8 % / Redundancy: 4.43 % / CC_1/2: 0.996 / R_merge(I) obs: 0.157 / R_rim(I) all: 0.178 / Net I/σ(I): 7.12

Reflection shell

Resolution (Å)	R_merge(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	Diffraction-ID
2.02-2.14	1.429	40468	0.402	1.629	1
2.14-2.29	0.91	38017	0.625	1.041	1
2.29-2.47	0.594	35440	0.791	0.676	1
2.47-2.71	0.398	32662	0.907	0.449	1
2.71-3.03	0.232	29590	0.969	0.262	1
3.03-3.49	0.131	26102	0.99	0.148	1
3.49-4.27	0.07	22124	0.996	0.08	1
4.27-6.02	0.051	17226	0.998	0.057	1
6.02-48.34	0.038	9706	0.999	0.043	1

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Processing

Software

Name	Version	Classification
PHENIX	1.19.2-4158	refinement
XDS		data scaling
XDS		data reduction
REFMAC		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.02→47.68 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.42 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2184	1004	0.4 %
R_work	0.1823	-	-
obs	0.1825	251071	99.74 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.02→47.68 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28438	0	606	2509	31553

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	29751
X-RAY DIFFRACTION	f_angle_d	0.713	40350
X-RAY DIFFRACTION	f_dihedral_angle_d	13.595	11005
X-RAY DIFFRACTION	f_chiral_restr	0.049	4510
X-RAY DIFFRACTION	f_plane_restr	0.005	5338

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 (%)
2.02-2.13	0.3189	143	0.3071	35576	X-RAY DIFFRACTION	100
2.13-2.26	0.3246	143	0.2681	35621	X-RAY DIFFRACTION	100
2.26-2.43	0.2503	143	0.2321	35664	X-RAY DIFFRACTION	100
2.43-2.68	0.3015	143	0.2096	35700	X-RAY DIFFRACTION	100
2.68-3.07	0.2223	143	0.1791	35720	X-RAY DIFFRACTION	100
3.07-3.86	0.1675	144	0.1496	35814	X-RAY DIFFRACTION	100
3.86-47.68	0.1838	145	0.1466	35972	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	2.0352	-0.2406	-0.0764	1.6025	2.1503	3.287	0.1181	0.3478	0.1654	-0.228	-0.0942	-0.0014	-0.238	-0.238	-0.0219	0.2717	0.0365	0.0273	0.3846	0.1048	0.3749	-35.2265	51.3329	7.6491
2	1.1538	-0.0358	-0.0486	1.1399	0.2119	1.3866	0.0264	0.2774	0.1871	-0.219	0.0048	-0.0754	-0.102	0.0677	-0.0226	0.1952	0.018	0.0221	0.3311	0.068	0.2649	-24.702	50.2009	10.4272
3	2.3956	0.383	0.5506	0.9834	0.4333	1.8091	0.0283	0.5832	-0.0625	-0.2049	0.047	-0.0112	0.0675	0.0082	-0.0677	0.2892	0.0246	0.0483	0.4797	0.0059	0.2968	-17.2854	40.0867	1.8406
4	1.5258	0.2356	0.4773	1.3416	-0.1439	0.5456	-0.0396	0.2284	-0.0459	-0.0355	-0.0665	-0.1656	0.1246	0.2039	0.1095	0.239	0.0404	0.0252	0.2761	0.0171	0.2621	-16.3611	39.1516	17.8821
5	1.7128	0.0032	0.6772	1.0216	0.1629	1.2776	0.012	0.1668	-0.1944	0.0499	-0.0216	0.0271	0.2845	0.0306	0.0026	0.2971	0.0152	0.0493	0.2279	-0.0214	0.2708	-28.8998	21.7282	26.6653
6	2.7617	0.8674	0.0404	3.1036	-0.4725	1.0454	0.0034	0.3875	-0.3002	-0.1563	-0.0105	0.3126	0.2988	-0.0765	-0.0159	0.3128	0.0046	0.0454	0.3093	-0.0467	0.3297	-37.6177	22.8672	16.7944
7	0.0668	-0.351	0.0233	1.7033	0.3606	1.6408	-0.106	-0.0104	0.1743	-0.1247	0.0904	-0.4617	-0.0105	0.5402	0.0012	0.2444	-0.0322	0.0362	0.403	0.0451	0.3544	-8.4704	49.7154	16.0382
8	1.4117	-0.4787	0.0299	1.2534	-0.1783	1.226	0.0416	0.0057	0.3832	0.058	0.0255	-0.0805	-0.1143	0.1435	-0.0672	0.2153	-0.0253	0.0039	0.2676	-0.0051	0.332	-13.0616	54.7481	37.8324
9	2.002	2.0013	2.0007	2.0007	1.9998	2.0033	0.3664	0.2825	0.713	-0.7004	-0.7539	-0.4216	0.7181	0.311	0.3704	0.3161	-0.0739	-0.05	0.3427	0.1121	0.3075	-27.0493	42.0953	18.5406
10	1.8745	0.1804	-0.5714	1.1778	0.3522	1.6625	-0.0448	0.3406	0.0261	-0.1494	-0.0319	0.4642	0.1186	-0.4328	0.0533	0.2448	-0.0711	0.0102	0.4212	-0.0365	0.4709	-64.1265	29.604	20.3584
11	1.9579	0.3071	-0.8496	0.7296	-0.1067	1.0928	0.1399	0.161	0.1824	0.1832	-0.1168	0.5068	0.0495	-0.3104	-0.0214	0.2922	-0.0386	0.1076	0.3412	-0.047	0.5831	-65.6462	37.1345	34.6828
12	0.6589	-0.0452	-0.3538	0.6206	0.2889	1.4865	0.0493	0.0603	0.2112	0.0165	-0.0522	0.1855	-0.1223	-0.1344	-0.0073	0.251	0.0098	0.0735	0.2891	0.0173	0.4711	-47.5755	53.4262	34.1005
13	1.7112	-0.1288	0.0956	0.5018	0.1799	0.6767	-0.0643	-0.192	-0.2404	0.1977	0.0121	0.373	0.1819	-0.2495	0.0408	0.3927	-0.1121	0.1397	0.3482	-0.0223	0.5178	-62.3839	21.7978	44.4114
14	2.0373	2.0361	1.9994	2.0364	2.0053	1.9989	0.6374	0.1343	1.1861	1.2155	-1.1531	0.2021	1.05	-0.7765	0.519	0.4015	-0.0275	0.0388	0.2349	-0.021	0.4727	-55.538	34.2845	28.7651
15	1.5018	0.4922	-0.2899	1.4268	0.4163	0.6235	0.1538	-0.7251	0.2445	0.2798	-0.0937	0.0575	0.1377	-0.0342	-0.0473	0.4899	-0.0427	0.1117	0.6835	-0.1035	0.3365	-41.8831	40.8673	79.1365
16	1.4505	0.2486	0.5447	0.7577	-0.7475	2.5547	0.2522	-0.932	0.0015	0.3014	-0.1561	0.0743	0.4433	-0.0191	-0.0914	0.6659	-0.1055	0.1316	0.7898	0.0227	0.3843	-50.0467	27.2985	84.1559
17	2.4113	-0.2704	0.1205	0.3256	-0.0415	0.1497	0.0161	-0.3605	-0.0075	0.1861	0.0031	0.1355	0.208	-0.1549	-0.0295	0.4977	-0.0772	0.116	0.4642	-0.0367	0.3542	-51.1488	30.187	68.2095
18	1.5428	-0.0646	0.6107	0.9366	0.2171	1.0663	0.0241	-0.2186	-0.2844	0.2774	-0.0118	0.0729	0.44	-0.1087	-0.0207	0.4851	-0.0399	0.079	0.2813	0.0482	0.316	-35.9653	17.6221	55.9441
19	2.763	-0.3795	-0.5576	1.1933	1.031	1.2459	-0.1056	-0.747	-0.4211	0.4014	0.264	-0.0744	0.5122	0.149	-0.1668	0.5694	0.0462	0.0263	0.4326	0.0865	0.3158	-27.3613	17.9031	66.0201
20	0.2724	0.2819	-0.6169	1.0968	-0.6325	1.3953	0.0013	-0.4854	0.2944	0.1538	0.0186	0.4543	0.1238	-0.3267	-0.0409	0.4632	-0.0375	0.1802	0.648	-0.0752	0.4711	-60.5956	38.7563	72.0637
21	1.0515	-0.1132	-0.321	1.2392	-0.3388	1.5847	0.0037	-0.2032	0.2314	0.2317	0.0827	0.3919	-0.0614	-0.3169	-0.0916	0.343	-0.0236	0.1571	0.3632	-0.0487	0.5185	-57.2549	49.2414	52.6591
22	3.9903	3.9649	1.4523	4.7712	2.3229	1.4599	0.8623	-0.4194	0.1459	1.3341	-1.048	0.0524	0.7701	-1.4375	0.1719	0.8547	-0.0279	-0.0874	0.6214	0.0235	0.212	-41.0676	35.016	68.6044
23	1.7154	0.0906	-0.3284	0.8348	-0.3186	1.7209	0.0383	-0.3061	0.0453	0.1972	-0.0087	-0.176	0.2018	0.404	-0.0165	0.3575	0.092	-0.0494	0.3923	-0.0449	0.2933	-2.3297	33.797	60.0401
24	1.2803	-0.0314	0.071	0.8741	-0.4577	1.5878	-0.0111	-0.2899	0.2919	0.2574	0.0009	-0.0205	-0.1851	0.0415	0.0168	0.2917	0.0034	0.0079	0.2869	-0.0803	0.3355	-22.8834	52.8662	56.6727
25	1.3697	-0.0177	0.6424	0.2316	0.0822	1.7103	0.0017	0.0941	-0.0615	0.0745	0.0215	-0.174	0.228	0.395	-0.03	0.3372	0.0969	-0.0182	0.3327	-0.0161	0.3414	-3.2555	27.5573	39.4679
26	9.8827	8.1932	1.7138	7.7849	-0.5415	4.177	-0.6447	0.2112	-0.1919	0.4977	-0.4698	-0.8573	-0.1558	-0.0435	1.119	0.5327	0.2384	-0.0506	0.5176	-0.0689	0.3238	-11.7944	34.61	57.4742
27	1.3527	-0.0814	-0.152	0.718	-0.0432	0.7257	0.0411	-0.2702	0.0686	0.1683	0.0124	0.0879	-0.0208	-0.041	-0.0556	0.3098	0.0164	0.0192	0.3337	-0.0426	0.2338	7.6634	-6.9899	75.8591
28	1.3739	0.0852	0.5052	1.2534	0.1546	0.8751	0.0394	-0.1723	-0.1678	0.0994	-0.014	-0.063	0.1711	0.0158	-0.032	0.272	0.0064	-0.0026	0.253	0.0362	0.2064	16.8526	-29.7488	62.0042
29	0.6571	-0.0755	-0.4064	0.6548	0.2056	1.9646	0.0162	-0.0948	0.1765	0.0694	0.0332	0.2218	-0.1591	-0.2936	-0.0587	0.3267	0.0596	0.0026	0.2909	-0.016	0.3583	-2.9205	0.5564	58.9797
30	9.486	-0.0843	1.3361	8.1817	2.9659	9.5181	1.4915	-0.4586	-0.2122	1.3379	-1.3401	-0.5829	0.8915	-1.2001	-0.1184	0.624	-0.0335	-0.0196	0.3284	0.0898	0.2509	13.0176	-9.5804	68.2298
31	1.0605	1.0378	-0.6198	2.7218	1.0253	1.9915	0.0979	-0.3874	-0.0041	0.2682	0.0117	-0.5008	-0.1434	0.1736	-0.0698	0.3683	0.0548	-0.0975	0.4592	-0.0166	0.394	42.7213	-24.1777	73.5975
32	3.0803	-0.4183	0.6328	0.8351	0.0665	1.4236	-0.0393	-0.2241	-0.4159	0.0908	0.0399	-0.4074	0.3726	0.0752	-0.0102	0.3068	0.0577	-0.0084	0.3647	0.0213	0.5007	51.0935	-30.2787	59.8984
33	0.5059	0.107	-0.1364	1.1077	0.6285	1.0618	-0.152	-0.4683	0.0752	0.2508	0.1623	-0.5317	0.006	0.2411	-0.0203	0.3242	0.0279	-0.0974	0.4352	-0.0271	0.4481	48.462	-20.0172	68.1108
34	2.1642	-0.2029	-0.0194	0.8102	0.7616	2.3037	0.0719	-0.4643	0.4252	0.2463	0.1029	-0.6107	-0.2386	0.5748	-0.1495	0.3958	-0.0603	-0.1041	0.5715	-0.0928	0.8105	59.916	-13.1138	65.5119
35	2.6084	-0.3614	0.3964	2.5219	0.2979	2.5406	0.1699	0.1348	0.2606	-0.053	-0.0106	-0.4433	-0.3322	0.5788	-0.1322	0.347	-0.0143	0.0777	0.4849	-0.0366	0.7085	61.1508	-13.7184	53.2165
36	0.8883	-0.3975	-0.1134	1.1202	0.2262	0.9156	0.1214	0.084	0.0701	-0.1855	-0.0223	-0.4805	0.0543	0.1283	-0.0814	0.3062	-0.0001	0.0581	0.2577	-0.0049	0.3884	42.2794	-15.5192	51.758
37	0.7589	0.1161	-0.1598	0.9667	-0.1977	1.5858	0.0366	-0.1253	0.2099	0.0583	-0.009	-0.1544	-0.1902	0.1382	-0.0327	0.2496	-0.0187	0.0186	0.2685	-0.0448	0.3393	34.1447	1.8739	53.5048
38	0.9418	-0.0312	0.951	1.7775	-0.4804	1.5141	0.0177	0.1895	-0.2317	-0.2954	0.0188	-0.9319	0.038	0.5566	-0.043	0.3699	0.0119	0.1024	0.3842	-0.0765	0.6632	58.467	-25.2299	50.4841
39	1.5384	0.2525	0.0677	1.2584	-0.537	1.2278	-0.052	0.1125	-0.2325	-0.1797	0.0118	-0.301	0.2735	0.195	0.0423	0.3223	0.0473	0.0517	0.2635	-0.0043	0.3589	41.4763	-33.2629	37.3499
40	2.0915	1.5953	0.4554	2.2636	1.8075	2.1359	0.1069	-0.1398	0.2811	-0.3965	-0.8097	-0.4531	0.6915	0.7909	0.7186	0.4857	0.0311	-0.0007	0.3378	0.0423	0.3421	41.9683	-17.2564	58.9192
41	1.1262	0.0676	-0.3568	0.9276	-0.4425	0.5798	-0.0226	0.2537	0.0766	-0.2381	0.0271	-0.0118	-0.0493	0.0238	0.0035	0.4323	-0.0143	0.0338	0.3735	0.02	0.2703	30.1436	-10.2986	8.2901
42	2.2276	0.384	0.4623	0.5956	0.3185	1.2187	-0.05	0.3684	-0.306	-0.0837	0.061	-0.0126	0.0704	-0.0824	-0.0509	0.4751	-0.0094	0.1073	0.3866	-0.0682	0.3027	38.4123	-23.7866	3.3044
43	1.6824	0.0714	0.2329	0.249	0.123	0.5502	-0.0659	0.0651	-0.0187	-0.1957	0.0657	-0.06	0.0764	0.0804	0.01	0.3825	-0.0178	0.0647	0.2355	0.0081	0.2823	38.9287	-21.0828	19.2583
44	1.4777	0.0147	0.8161	0.7495	-0.1017	1.2322	-0.036	0.1384	-0.2481	-0.1853	0.0711	0.0269	0.1391	0.0383	-0.0359	0.3104	-0.0132	0.0225	0.2292	-0.0312	0.2888	23.53	-33.8522	30.982
45	2.2237	0.9625	0.1346	2.3432	-0.6665	1.1877	-0.0438	0.3445	-0.4329	-0.2827	0.2399	0.0149	0.1785	-0.1261	-0.1848	0.3935	-0.0202	-0.0211	0.2618	-0.0516	0.3483	15.3414	-33.6278	20.6571
46	0.3103	-0.2001	-0.4826	0.0697	0.2895	1.2096	0.011	0.0199	0.1412	-0.1967	0.0712	-0.2	-0.0966	0.2095	-0.1083	0.325	-0.0394	0.0875	0.2744	-0.0068	0.3657	46.3913	-7.063	25.9636
47	7.3283	-3.8266	-5.0826	5.0914	-1.3144	8.6169	0.4461	0.396	0.4236	-0.9317	-0.9419	-0.6005	1.5643	0.8343	0.4765	0.3476	-0.0097	0.0306	0.5009	0.065	0.1454	28.8755	-16.3465	18.6474
48	1.2974	-0.0074	-0.5146	1.3573	0.0786	1.5027	-0.0128	0.3473	0.0209	-0.2392	-0.0044	0.2477	-0.0917	-0.3215	0.0087	0.3199	-0.0302	-0.1168	0.3751	0.0254	0.3617	-11.6909	-20.0863	22.523
49	1.2457	0.6172	-0.2944	0.6931	0.1293	0.7576	-0.0006	0.0217	0.2348	-0.0573	0.0611	0.3225	-0.1126	-0.1666	-0.0623	0.3587	0.0146	-0.057	0.2407	0.0424	0.4009	-4.295	-11.2528	35.9735
50	1.0349	0.0553	-0.4511	0.8628	0.3485	1.7634	0.0178	0.1541	0.1547	-0.2687	0.0244	0.0618	-0.209	-0.0692	-0.051	0.3117	0.0133	-0.0441	0.1892	0.0392	0.2596	10.1258	1.2865	30.0479
51	1.1033	0.521	1.1564	1.9289	-0.1937	1.7836	-0.1127	-0.1518	0.0879	0.2948	0.0866	0.6086	-0.1647	-0.5267	0.0292	0.3372	-0.0082	-0.0121	0.339	0.0493	0.4299	-18.202	-20.198	38.3728
52	1.3657	-0.2105	-0.2194	1.6775	0.5124	1.3495	-0.0409	-0.0648	-0.2542	-0.032	-0.0126	0.4061	0.2197	-0.2213	0.0452	0.2866	-0.0269	-0.0479	0.2866	0.0172	0.3362	-2.5124	-27.9184	53.3468
53	5.2668	0.9365	1.783	2	6.2591	2	-0.2539	-0.1492	-0.1276	-0.2796	-0.5453	0.3378	-0.2294	0.1649	0.819	0.8195	-0.1555	-0.0529	0.3422	0.0888	0.3885	-0.7561	-17.1408	28.7726

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 8 through 34 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 35 through 112 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 113 through 150 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 151 through 215 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 216 through 350 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 351 through 383 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 384 through 424 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 425 through 469 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 502 through 502 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 9 through 134 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 135 through 215 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 216 through 383 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 384 through 469 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 502 through 502 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 8 through 112 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 113 through 150 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 151 through 215 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 216 through 350 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 351 through 383 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 384 through 424 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 425 through 469 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 502 through 502 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 7 through 215 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 216 through 383 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 384 through 469 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 502 through 502 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 9 through 215 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 216 through 383 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 384 through 469 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 502 through 502 )
31	X-RAY DIFFRACTION	31	chain 'H' and (resid 9 through 34 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 35 through 63 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 64 through 112 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 113 through 150 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 151 through 178 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 179 through 215 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 216 through 383 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 384 through 424 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 425 through 469 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 502 through 502 )
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 9 through 112 )
42	X-RAY DIFFRACTION	42	chain 'I' and (resid 113 through 150 )
43	X-RAY DIFFRACTION	43	chain 'I' and (resid 151 through 215 )
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 216 through 350 )
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 351 through 383 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 384 through 469 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 502 through 502 )
48	X-RAY DIFFRACTION	48	chain 'J' and (resid 9 through 165 )
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 166 through 215 )
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 216 through 383 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 384 through 424 )
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 425 through 469 )
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 502 through 502 )

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