PDB-6cyq: Crystal structure of CTX-M-14 S70G/N106S beta-lactamase in comple...

ID or keywords:

Entry

Database: PDB / ID: 6cyq

Title

Crystal structure of CTX-M-14 S70G/N106S beta-lactamase in complex with hydrolyzed cefotaxime

Components

Beta-lactamase

Keywords

hydrolase/antibiotic / Beta-lactamase CTX-M-14 / hydrolase-antibiotic complex

Function / homology

Function and homology information

beta-lactam antibiotic catabolic process /

beta-lactamase activity /

beta-lactamase / response to antibiotic
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.698 Å

Authors

Patel, M.P. / Hu, L. / Sankaran, B. / Brown, C. / Prasad, B.V.V. / Palzkill, T.

Funding support

United States, 1items

Citation

Journal: J. Biol. Chem. / Year: 2018
Title: Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance.
Authors: Patel, M.P. / Hu, L. / Brown, C.A. / Sun, Z. / Adamski, C.J. / Stojanoski, V. / Sankaran, B. / Prasad, B.V.V. / Palzkill, T.

History

Deposition	Apr 6, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 10, 2018	Provider: repository / Type: Initial release
Revision 1.1	Oct 17, 2018	Group: Data collection / Database references / Structure summary Category: citation / citation_author / entity Item: _citation.journal_abbrev / _citation.pdbx_database_id_DOI ..._citation.journal_abbrev / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _entity.formula_weight
Revision 1.2	Nov 28, 2018	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	Dec 18, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Jun 30, 2021	Group: Derived calculations / Structure summary Category: audit_author / chem_comp ...audit_author / chem_comp / entity / pdbx_entity_nonpoly Item: _chem_comp.name / _entity.pdbx_description / _pdbx_entity_nonpoly.name
Revision 1.5	Oct 4, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6cyq.cif.gz	814.9 KB	Display	PDBx/mmCIF format
PDB format	pdb6cyq.ent.gz	680.1 KB	Display	PDB format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cy/6cyq ftp://data.pdbj.org/pub/pdb/validation_reports/cy/6cyq	HTTPS FTP

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Related structure data

Related structure data	6cykC 6cynC 6cyuC 1yltS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5zfl-2 7doo-2 7doo-1 4k7a-d 3soi-1 3sh8-1 4xu1-1 4dds-1 4ebp-4 3w4q-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#164 - Aug 2013 Serotonin Receptor similarity (5) #29 - May 2002 Penicillin-binding Proteins similarity (3) #187 - Jul 2015 New Delhi Metallo-β-Lactamase similarity (2)

Deposited unit

A: Beta-lactamase

B: Beta-lactamase

C: Beta-lactamase

D: Beta-lactamase

E: Beta-lactamase

F: Beta-lactamase

G: Beta-lactamase

H: Beta-lactamase

hetero molecules

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

1

A: Beta-lactamase

hetero molecules

defined by author&software
Evidence: gel filtration
28.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Beta-lactamase

hetero molecules

defined by author&software
28.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Beta-lactamase

hetero molecules

defined by author&software
28.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Beta-lactamase

hetero molecules

defined by author&software
28.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Beta-lactamase

hetero molecules

defined by author&software
28.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Beta-lactamase

hetero molecules

defined by author&software
28.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Beta-lactamase

hetero molecules

defined by author&software
28.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Beta-lactamase

hetero molecules

defined by author&software
28.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	83.375, 83.375, 232.058
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	145
Space group name H-M	P3₂

#1: Protein	Beta-lactamase / Mass: 27943.494 Da / Num. of mol.: 8 / Mutation: N106S, D240G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) Gene: blaCTX-M-14, beta-lactamase CTX-M-14, bla-CTX-M-14a, blaCTX-M-14a, blaCTX-M-14b, blaCTX-M-14c, blaCTX-M-27b, blatoho-3, blaUOE-2, CTX-M-14, AM333_26030, APT94_14605, BET08_34355, BJJ90_27545, ...Gene: blaCTX-M-14, beta-lactamase CTX-M-14, bla-CTX-M-14a, blaCTX-M-14a, blaCTX-M-14b, blaCTX-M-14c, blaCTX-M-27b, blatoho-3, blaUOE-2, CTX-M-14, AM333_26030, APT94_14605, BET08_34355, BJJ90_27545, BK334_27290, BMR21_24310, BMR35_25520, BMR49_25760, BXT93_06855, CA268_29135, CDL37_21060, CR538_26855, ETN48_p0088, pCT_085, pHK01_011 Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: Q9L5C7, UniProt: Q9L5C8*PLUS, beta-lactamase
#2: Chemical	ChemComp-CE4 / (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid / cefotaxime, hydrolyzed, C3'-cleaved, open, unbound form / Cefotaxime Mass: 413.429 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₄H₁₅N₅O₆S₂ / Comment: antibiotic*YM
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 2068 / 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: 2.09 Å³/Da / Density % sol: 41.13 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop Details: 0.2 M calcium acetate, 0.1 M MES pH 6.0, 20% (w/v) PEG 8000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.1 / Wavelength: 0.977408 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Sep 15, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.977408 Å / Relative weight: 1
Reflection	Resolution: 1.7→36.562 Å / Num. obs: 195777 / % possible obs: 98.8 % / Redundancy: 6 % / R_merge(I) obs: 0.126 / Net I/σ(I): 14.2
Reflection shell	Resolution: 1.7→1.73 Å / R_merge(I) obs: 0.77

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Processing

Software

Name	Version	Classification
PHENIX	(dev_3071: ???)	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1YLT

1ylt

Resolution: 1.698→34.472 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 22.23 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1995	9711	4.96 %
R_work	0.1701	-	-
obs	0.1715	195781	98.34 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.698→34.472 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15476	0	222	2068	17766

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	16150
X-RAY DIFFRACTION	f_angle_d	0.864	22000
X-RAY DIFFRACTION	f_dihedral_angle_d	8.153	11627
X-RAY DIFFRACTION	f_chiral_restr	0.052	2570
X-RAY DIFFRACTION	f_plane_restr	0.006	3027

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 (%)
1.6981-1.7174	0.2551	375	0.2213	6096	X-RAY DIFFRACTION	99
1.7174-1.7376	0.2511	324	0.211	6423	X-RAY DIFFRACTION	100
1.7376-1.7588	0.2337	326	0.2029	6195	X-RAY DIFFRACTION	100
1.7588-1.7811	0.2643	360	0.2088	6287	X-RAY DIFFRACTION	100
1.7811-1.8045	0.2261	318	0.2074	6223	X-RAY DIFFRACTION	100
1.8045-1.8292	0.241	342	0.1933	6330	X-RAY DIFFRACTION	100
1.8292-1.8554	0.2161	377	0.1855	6330	X-RAY DIFFRACTION	100
1.8554-1.8831	0.2219	318	0.1823	6280	X-RAY DIFFRACTION	100
1.8831-1.9125	0.2125	346	0.1835	6216	X-RAY DIFFRACTION	100
1.9125-1.9438	0.2055	328	0.169	6356	X-RAY DIFFRACTION	100
1.9438-1.9773	0.1926	371	0.1704	6270	X-RAY DIFFRACTION	100
1.9773-2.0133	0.2123	340	0.1674	6221	X-RAY DIFFRACTION	100
2.0133-2.052	0.1774	311	0.1649	6367	X-RAY DIFFRACTION	100
2.052-2.0939	0.2055	300	0.1573	6372	X-RAY DIFFRACTION	100
2.0939-2.1394	0.1778	316	0.1561	6272	X-RAY DIFFRACTION	100
2.1394-2.1892	0.1917	269	0.1502	6396	X-RAY DIFFRACTION	100
2.1892-2.2439	0.1923	352	0.154	6307	X-RAY DIFFRACTION	100
2.2439-2.3046	0.1941	308	0.1573	6308	X-RAY DIFFRACTION	100
2.3046-2.3724	0.1988	344	0.164	6269	X-RAY DIFFRACTION	100
2.3724-2.4489	0.1957	373	0.1627	6260	X-RAY DIFFRACTION	100
2.4489-2.5364	0.181	291	0.1555	6355	X-RAY DIFFRACTION	100
2.5364-2.6379	0.2133	343	0.1613	6158	X-RAY DIFFRACTION	100
2.6379-2.758	0.1849	323	0.1699	6341	X-RAY DIFFRACTION	99
2.758-2.9033	0.1934	294	0.1634	6318	X-RAY DIFFRACTION	99
2.9033-3.0851	0.197	245	0.1654	6335	X-RAY DIFFRACTION	99
3.0851-3.3231	0.1779	339	0.1704	6132	X-RAY DIFFRACTION	98
3.3231-3.6572	0.1748	297	0.1566	6040	X-RAY DIFFRACTION	96
3.6572-4.1856	0.191	287	0.1586	5838	X-RAY DIFFRACTION	92
4.1856-5.2704	0.1856	284	0.1725	5322	X-RAY DIFFRACTION	85
5.2704-34.4794	0.2319	310	0.2143	5453	X-RAY DIFFRACTION	87

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	4.8095	0.0379	-3.0165	1.3894	0.2303	3.3922	-0.0716	-0.1123	-0.2924	0.2758	-0.0093	-0.0951	0.447	0.1028	0.0604	0.1759	-0.0032	-0.0436	0.1155	0.0084	0.1034	37.841	79.7364	27.3181
2	1.607	0.6432	-0.8054	0.8128	-0.2104	1.3337	-0.0464	-0.0356	-0.2127	-0.0237	-0.0305	-0.1146	0.2014	0.1828	0.0616	0.1034	0.0243	-0.0141	0.1205	0.0068	0.1142	46.649	85.2088	12.4408
3	7.5234	-4.3857	-3.2808	7.5136	2.9392	4.4074	0.2369	0.5285	0.5833	-0.5081	-0.0803	-0.6622	-0.3	0.36	-0.1179	0.1752	-0.0528	0.0084	0.2007	0.0124	0.0949	55.0412	105.3719	0.767
4	3.332	-0.3129	0.9664	5.6057	-1.6061	3.6846	0.0093	-0.1915	0.299	0.1728	-0.0808	0.0084	-0.3363	-0.0015	0.0717	0.0939	-0.0337	-0.011	0.1158	-0.0229	0.1001	49.6895	107.9407	10.5107
5	1.6224	0.5004	-0.2466	0.8645	-0.3614	1.3559	0.0551	-0.119	-0.087	0.0442	-0.0315	-0.0604	0.0545	0.171	-0.0269	0.0605	0.0028	-0.0113	0.0951	-0.0051	0.0707	46.8571	91.0606	13.0146
6	5.5823	0.0354	0.1927	2.3998	0.4993	1.1788	-0.2267	-0.223	-0.0435	0.3763	0.1147	-0.4533	0.112	0.4805	0.1205	0.1433	0.0605	-0.0484	0.2621	0.0379	0.1445	49.4804	83.593	23.6814
7	9.6656	-3.6228	3.7623	3.9125	-1.1737	5.4981	-0.2151	-0.6869	0.156	0.3132	0.2194	0.0091	-0.1413	-0.0647	0.0271	0.0985	-0.0262	0.0342	0.1541	-0.0025	0.0516	37.4768	89.9303	28.0238
8	6.0667	-0.5378	-2.5461	1.0229	0.5617	2.9832	-0.1415	-0.2093	-0.3314	0.2887	-0.0237	-0.1111	0.3339	0.1266	0.16	0.151	0.0124	-0.0293	0.1238	0.0014	0.1076	58.7183	43.7369	27.4008
9	1.7074	0.7143	-0.5595	0.946	-0.2262	1.1949	-0.076	-0.0191	-0.2201	-0.0239	-0.0027	-0.1158	0.1846	0.21	0.0626	0.0934	0.0299	-0.0015	0.1112	-0.007	0.1047	67.4933	49.123	12.4524
10	8.5026	-5.9316	-3.3891	8.3895	2.7737	3.5889	0.1658	0.5876	0.4605	-0.4789	-0.0253	-0.5625	-0.3092	0.3502	-0.1332	0.1702	-0.0656	0.0223	0.223	0.0035	0.1145	75.4835	69.8662	1.0673
11	3.1867	-0.6211	0.8837	5.3547	-1.6314	3.3298	-0.0023	-0.1026	0.2671	0.1735	-0.0585	0.0552	-0.3421	0.0034	0.0348	0.0997	-0.0392	-0.0019	0.1104	-0.0344	0.1076	70.5317	71.8377	10.4516
12	0.9938	0.309	-0.311	3.6338	1.5187	2.1455	0.0441	0.0142	0.0339	0.0847	-0.0154	0.0362	0.0108	0.1419	-0.0203	0.0474	-0.0074	-0.0016	0.1113	-0.0014	0.0748	67.4177	59.8609	4.3726
13	1.5004	0.3085	-0.3364	0.9339	-0.1403	1.3497	0.03	-0.1594	-0.0314	0.0355	-0.0078	-0.0635	0.0669	0.1866	-0.0287	0.0603	0.0092	-0.0132	0.1039	-0.0016	0.0823	67.7876	53.6769	15.3377
14	6.49	0.1598	0.0813	2.0482	0.0865	0.7265	-0.0516	-0.2828	0.1857	0.2765	-0.0045	-0.5264	0.2043	0.3443	0.0545	0.1576	0.0642	-0.0443	0.2384	0.0141	0.1541	70.3319	47.5951	23.7347
15	9.9298	-4.9523	5.1132	6.1469	-2.424	6.4328	-0.1595	-0.7369	0.2443	0.2268	0.1438	-0.0772	0.0073	-0.1004	0.0376	0.0702	-0.0339	0.0397	0.1606	0.0178	0.0717	58.3102	53.8453	27.9742
16	5.6037	0.2967	-2.5604	1.6363	0.062	2.6831	-0.2135	-0.2284	-0.328	0.3168	0.0004	-0.174	0.4339	0.1512	0.1902	0.179	0.022	-0.0219	0.1451	0.0142	0.1029	80.1784	80.4005	27.3267
17	1.7343	1.1549	-1.0614	1.2135	-0.7922	1.5627	-0.0143	-0.0871	-0.2061	-0.0971	-0.0751	-0.1138	0.2838	0.1862	0.0758	0.1064	0.0351	-0.0268	0.119	-0.0059	0.1138	88.8713	86.148	12.6048
18	3.5152	-2.6309	-1.1084	6.5882	1.9036	4.1767	0.0627	0.0797	0.1934	-0.1036	-0.0193	0.0596	-0.235	0.0165	-0.0786	0.0877	-0.0364	-0.0354	0.0942	-0.0113	0.0828	91.1346	109.1357	5.9721
19	1.2699	0.2691	-0.5822	1.0244	-0.432	1.2675	0.0421	-0.1331	-0.0395	0.0509	-0.0175	-0.0432	0.0552	0.1614	-0.0322	0.0649	0.0049	-0.0203	0.0931	-0.0092	0.0797	89.1903	93.2283	12.7304
20	8.8369	-1.5964	1.1564	2.9877	-0.4424	3.3315	0.0413	-0.5171	-0.0232	0.2518	0.0151	-0.1218	0.1273	0.1616	-0.0141	0.098	-0.0242	-0.0114	0.1474	0.0203	0.0778	83.7114	88.2071	26.4096
21	6.3923	-0.2884	-2.7817	1.969	0.0301	3.9529	-0.1127	-0.1707	-0.3843	0.2223	-0.012	-0.1128	0.5102	0.1071	0.1279	0.1624	0	-0.0331	0.1287	0.0141	0.096	17.6284	44.2002	27.5248
22	4.4046	0.7132	1.1601	0.9712	-0.0971	1.8126	0.168	-0.0532	-0.4717	-0.1525	-0.1654	-0.2956	0.5163	0.2468	-0.0061	0.1947	0.0278	0.0117	0.1241	0.0247	0.1765	22.2875	43.0858	18.5024
23	5.7531	0.6246	-2.078	1.2963	-0.6736	2.3848	0.0676	0.0145	-0.0121	-0.0903	-0.0431	-0.1005	0.1021	0.2129	-0.0428	0.0833	0.0261	-0.0229	0.1164	-0.006	0.0913	31.0869	57.9456	5.8549
24	8.6191	-6.4424	-3.3645	2.1518	2.8044	3.5515	0.2642	0.6331	0.5001	-0.3189	-0.2632	-0.2115	-0.2079	0.182	-0.077	0.1545	-0.0253	0.006	0.1316	0.0443	0.2646	33.3511	70.5962	0.6379
25	1.0985	0.9652	0.3661	4.2155	0.9983	2.0671	0.0325	-0.0249	0.1251	0.0855	-0.0843	0.1141	-0.1427	0.0302	0.0521	0.0526	-0.0101	0	0.0924	0.0001	0.072	26.4969	66.9656	7.6182
26	5.302	-0.5792	0.4625	2.8431	-1.0617	2.6055	-0.0099	0.0619	-0.1067	-0.1476	0.0661	0.2887	0.1871	-0.125	-0.045	0.0756	-0.0134	-0.0298	0.0855	0.0067	0.0756	15.3286	55.2674	7.2328
27	7.2306	2.7196	0.8361	1.7027	-0.1052	1.837	-0.1292	-0.1402	-0.4395	-0.089	-0.0179	-0.242	0.2853	0.2616	0.1566	0.1524	0.0456	0.0039	0.1046	0.0212	0.1052	27.3282	47.1091	12.9705
28	0.7869	0.0048	-1.1293	0.7484	-0.0714	1.7581	0.1515	-0.5074	-0.1277	0.107	-0.0964	-0.1831	0.0097	0.4515	-0.0363	0.094	-0.032	-0.0495	0.274	0.0173	0.1423	35.0552	56.6149	19.3443
29	3.3671	-0.4273	0.0357	3.1223	-0.058	1.8913	0.0592	-0.5527	-0.205	0.1583	-0.0834	-0.3122	0.0807	0.3542	0.0014	0.0775	-0.0016	-0.0343	0.2371	0.051	0.1038	26.067	53.3699	21.9679
30	9.2549	-3.4418	5.6672	4.6972	-3.0666	8.2803	-0.104	-0.4078	0.0997	0.2429	0.0094	0.0055	-0.1296	-0.016	0.0983	0.0794	-0.0319	0.0273	0.1385	0.0173	0.0472	16.2091	54.4133	27.5676
31	2.6702	0.9307	-0.4655	6.2849	-1.9214	3.421	0.0093	0.253	-0.2338	-0.2309	-0.1055	-0.2914	0.355	0.4093	0.1143	0.1449	0.0163	-0.0046	0.1737	-0.0422	0.0927	77.9659	55.0524	-35.4414
32	2.6364	1.1008	-1.4416	0.7661	-0.5915	1.5389	-0.1288	-0.0605	-0.1998	-0.0352	0.0296	-0.1038	0.2816	0.1685	0.0858	0.1637	0.0166	-0.0224	0.1077	-0.0171	0.1172	68.5591	50.3731	-20.5085
33	3.7848	-1.4494	0.1749	4.5101	-0.0856	3.312	-0.1153	-0.0457	0.0881	0.2583	0.1337	0.1048	-0.1159	-0.2622	-0.0233	0.0762	-0.0108	-0.0177	0.103	-0.0101	0.0868	47.6308	58.5877	-14.7229
34	1.285	0.5346	-0.7865	0.8636	-0.4626	1.3913	-0.0951	0.1078	-0.0768	-0.1271	0.1065	-0.0231	0.1953	-0.0401	-0.0178	0.106	-0.016	-0.0163	0.0701	-0.0219	0.0792	63.5957	53.5074	-20.9422
35	1.7477	0.4063	-0.0738	5.357	-0.2119	0.8382	-0.1564	0.3898	-0.4515	-0.584	-0.0295	0.1356	0.4955	-0.0425	0.1422	0.3504	-0.0568	0.0656	0.1553	-0.1213	0.1878	68.0844	47.4891	-31.8533
36	4.2003	1.9724	0.6063	8.4162	4.6299	7.5656	-0.049	0.1776	0.1426	-0.3572	-0.0843	0.2648	-0.0902	-0.1002	0.1454	0.0918	-0.0344	0.0168	0.1134	0.0339	0.0556	69.9052	61.1079	-35.7436
37	2.8045	1.5488	-0.4645	6.1349	-1.8125	2.4111	0.0044	0.2536	-0.2275	-0.5272	-0.1524	-0.2729	0.4318	0.3394	0.1391	0.1934	0.0301	0.0202	0.153	-0.016	0.0944	57.2751	90.9841	-35.4102
38	2.206	0.924	-0.8043	1.0212	-0.4626	0.916	-0.0746	-0.0175	-0.2488	-0.03	-0.0157	-0.1148	0.3054	0.1396	0.0765	0.1602	0.0141	-0.0123	0.0852	-0.0021	0.1017	47.6505	86.3857	-20.4888
39	3.5614	-1.9173	0.3797	3.8801	0.1969	3.4738	-0.1092	-0.0543	0.096	0.2443	0.0903	0.0514	-0.1417	-0.2693	-0.0159	0.0811	-0.0153	-0.0151	0.1039	-0.0026	0.0887	26.7987	94.7228	-14.7407
40	1.2182	0.2658	-0.6499	0.6939	-0.3544	1.3753	-0.0564	0.1019	-0.0768	-0.1019	0.0829	-0.0259	0.1969	0.0021	-0.0301	0.1029	-0.0105	-0.0196	0.0686	-0.0176	0.0828	42.7457	89.6201	-20.9547
41	2.5329	0.4919	-0.0485	4.5582	1.1058	1.5068	-0.0793	0.3513	-0.4447	-0.7191	-0.05	0.29	0.4462	0.0461	0.0802	0.359	-0.0141	-0.0218	0.1471	-0.0741	0.1658	47.4	83.3093	-31.8621
42	4.3274	2.4787	1.1572	7.8331	4.3903	6.9494	-0.1561	0.2575	0.2043	-0.5513	0.0927	0.3028	-0.0754	-0.0295	0.0751	0.1217	-0.0489	0.0063	0.1309	0.0294	0.0689	49.1531	97.1966	-35.7401
43	1.5165	1.1978	-0.5999	5.6729	-2.0976	2.6298	-0.0108	0.1952	-0.1917	-0.3932	-0.0537	-0.1554	0.236	0.2786	0.0806	0.1332	0.0189	-0.0113	0.1419	-0.0275	0.0876	99.4628	91.4937	-35.2805
44	1.7537	0.595	-0.5622	0.7461	-0.3158	1.0062	-0.0362	-0.0404	-0.1833	0.0024	-0.0134	-0.1073	0.2693	0.0454	0.0476	0.1476	-0.0002	-0.014	0.0731	-0.0018	0.1036	90.4374	86.4641	-20.3486
45	2.7815	-1.5761	1.1481	7.7737	-4.5004	3.6891	0.0398	-0.3918	-0.1513	0.6772	0.1791	0.5754	0.2285	-0.4869	-0.2295	0.1889	-0.0783	0.0128	0.2511	0.0151	0.1317	68.518	89.9271	-8.9302
46	3.2153	-2.2424	-0.5072	4.6678	1.7966	3.4503	0.0041	0.0779	0.0575	-0.1039	-0.0422	0.2203	-0.1267	-0.2144	0.04	0.0724	-0.0345	-0.0265	0.1266	0.0148	0.1195	69.0556	95.3775	-18.2384
47	1.1583	0.3483	-0.4432	0.6767	-0.1326	1.2402	-0.0123	0.0731	-0.0636	-0.0535	0.0568	-0.025	0.1902	-0.0511	-0.0507	0.1092	-0.018	-0.021	0.0601	-0.0059	0.0762	85.2676	89.2789	-20.9529
48	2.4606	0.8731	0.2185	7.088	0.8499	2.2625	-0.089	0.2688	-0.1138	-0.458	0.1106	0.0421	0.2545	0.0117	-0.007	0.1515	-0.0276	0.0108	0.1185	-0.0202	0.0724	90.8322	91.3966	-34.2149
49	1.905	0.9123	-1.0233	6.0895	-2.5372	3.6459	0.0184	0.2383	-0.1067	-0.1761	-0.0548	-0.234	0.1894	0.216	0.0579	0.0887	-0.0028	-0.0134	0.1599	-0.0361	0.0788	37.0443	55.3761	-35.3185
50	1.6657	0.9819	-0.5601	0.9825	-0.4061	1.0437	-0.075	-0.0339	-0.2111	-0.0194	-0.0136	-0.1379	0.2288	0.0937	0.0796	0.1278	0.005	0.0063	0.0835	-0.0022	0.1073	27.9462	50.3476	-20.3596
51	2.9168	-1.6652	0.7956	2.0154	-4.2575	3.3703	-0.0384	-0.3007	-0.2292	0.7969	0.1579	0.5509	0.0771	-0.4637	-0.1209	0.1807	-0.0575	0.0207	0.23	0.0048	0.1277	5.9706	53.8436	-8.9861
52	2.9957	-1.6728	-0.4588	4.4033	1.5663	3.2653	-0.0701	0.181	0.1232	-0.0829	0.0115	0.1419	-0.0702	-0.2869	0.0513	0.0757	-0.0381	-0.0318	0.1394	0.0033	0.1119	6.771	59.0652	-18.4024
53	1.3378	0.4886	-0.4534	0.8295	-0.1523	1.2392	-0.0425	0.0906	-0.114	-0.0666	0.0599	-0.0442	0.1783	-0.0496	-0.0239	0.0946	-0.0159	-0.0088	0.0626	-0.0125	0.0748	22.7848	53.0922	-20.9369
54	2.7179	0.7124	0.3977	5.4241	-0.1003	1.6528	0.069	0.3008	-0.4712	-0.3863	-0.0792	0.1522	0.4924	-0.1891	0.0268	0.2634	-0.0335	0.0133	0.1402	-0.0621	0.1595	27.9065	47.0886	-31.5653
55	3.0668	1.4717	0.594	9.66	5.1184	6.4745	-0.1197	0.2748	0.1403	-0.5825	0.0484	0.1306	-0.0779	-0.0286	0.1174	0.135	-0.0463	0.013	0.1391	0.0304	0.0546	28.5133	60.6242	-35.98

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 27 through 50 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 51 through 86 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 87 through 101 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 102 through 128 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 129 through 251 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 252 through 266 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 267 through 289 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 27 through 50 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 51 through 86 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 87 through 101 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 102 through 128 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 129 through 155 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 156 through 251 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 252 through 266 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 267 through 289 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 27 through 50 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 51 through 86 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 87 through 115 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 116 through 251 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 252 through 289 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 27 through 50 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 51 through 68 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 69 through 86 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 87 through 101 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 102 through 155 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 156 through 179 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 180 through 194 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 195 through 229 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 230 through 266 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 267 through 289 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 27 through 50 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 51 through 86 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 87 through 128 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 129 through 251 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 252 through 266 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 267 through 289 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 27 through 50 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 51 through 86 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 87 through 128 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 129 through 251 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 252 through 266 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 267 through 289 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 27 through 50 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 51 through 86 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 87 through 101 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 102 through 128 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 129 through 251 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 252 through 289 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 27 through 50 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 51 through 86 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 87 through 101 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 102 through 128 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 129 through 251 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 252 through 266 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 267 through 289 )

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