PDB-7jhq: OXA-48 bound by Compound 2.3

ID or keywords:

Entry

Database: PDB / ID: 7jhq

Title

OXA-48 bound by Compound 2.3

Components

Beta-lactamase OXA-48

Keywords

HYDROLASE/HYDROLASE inhibitor / beta-lactamase / carbapenemase / beta-lactamase inhibitor / complex / oxacillinase / HYDROLASE / HYDROLASE-HYDROLASE inhibitor complex

Function / homology

Function and homology information

penicillin binding / antibiotic catabolic process / cell wall organization / beta-lactamase activity / beta-lactamase / response to antibiotic / plasma membrane
Similarity search - Function

Biological species

Klebsiella pneumoniae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Taylor, D.M. / Hu, L. / Prasad, B.V.V. / Palzkill, T.

Funding support

United States, 1items

Citation

Journal: Acs Infect Dis. / Year: 2021
Title: Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
Authors: Taylor, D.M. / Anglin, J. / Hu, L. / Wang, L. / Sankaran, B. / Wang, J. / Matzuk, M.M. / Prasad, B.V.V. / Palzkill, T.

History

Deposition	Jul 21, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 1, 2021	Provider: repository / Type: Initial release
Revision 1.1	Dec 8, 2021	Group: Database references / Category: citation / citation_author / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Dec 22, 2021	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.4	Nov 15, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7jhq.cif.gz	503.2 KB	Display	PDBx/mmCIF format
PDB format	pdb7jhq.ent.gz	346.7 KB	Display	PDB format
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Validation report

Summary document	7jhq_validation.pdf.gz	1.4 MB	Display	wwPDB validaton report
Full document	7jhq_full_validation.pdf.gz	1.4 MB	Display
Data in XML	7jhq_validation.xml.gz	42.1 KB	Display
Data in CIF	7jhq_validation.cif.gz	59.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jh/7jhq ftp://data.pdbj.org/pub/pdb/validation_reports/jh/7jhq	HTTPS FTP

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Related structure data

Related structure data	6xqrC 7k5vC 7l8oC 7r6zC 3hbrS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7r6z-d 4s2p-d 7l8o-1 6zrj-2 4s2n-2 5oft-d 6uvk-2 5dts-4 4wmc-3 5dtk-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) 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: Beta-lactamase OXA-48

B: Beta-lactamase OXA-48

C: Beta-lactamase OXA-48

D: Beta-lactamase OXA-48

hetero molecules

115 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Beta-lactamase OXA-48

hetero molecules

D: Beta-lactamase OXA-48

hetero molecules

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

2

C: Beta-lactamase OXA-48

hetero molecules

B: Beta-lactamase OXA-48

hetero molecules

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

Unit cell

Length a, b, c (Å)	120.680, 120.680, 159.769
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	170
Space group name H-M	P6₅
Space group name Hall	P6₅
Symmetry operation	#1: x,y,z #2: x-y,x,z+5/6 #3: y,-x+y,z+1/6 #4: -y,x-y,z+2/3 #5: -x+y,-x,z+1/3 #6: -x,-y,z+1/2

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Beta-lactamase OXA-48 Mass: 28295.053 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: Compound was expressed with His tag and TEV cleavage site. GHM residues were left after TEV cleavage and are present before the mature OXA-48 sequence Source: (gene. exp.) Klebsiella pneumoniae (bacteria) Gene: bla OXA-48, bla_1, bla_2, bla_5, blaOXA-48, B6R99_29845, GJD56_28020, GJJ04_29145, KPE71T_00045, SAMEA3538918_02768, SAMEA3538961_03054, SAMEA3673128_05462 Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q6XEC0, beta-lactamase

#1: Protein

Beta-lactamase OXA-48

Mass: 28295.053 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Details: Compound was expressed with His tag and TEV cleavage site. GHM residues were left after TEV cleavage and are present before the mature OXA-48 sequence
Source: (gene. exp.)

Klebsiella pneumoniae (bacteria)
Gene: bla OXA-48, bla_1, bla_2, bla_5, blaOXA-48, B6R99_29845, GJD56_28020, GJJ04_29145, KPE71T_00045, SAMEA3538918_02768, SAMEA3538961_03054, SAMEA3673128_05462
Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q6XEC0, beta-lactamase

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Non-polymers , 6 types, 635 molecules

#2: Chemical	ChemComp-VAJ / [1,1'-biphenyl]-3,4'-dicarboxylic acid Mass: 242.227 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₄H₁₀O₄ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Formula: C₂H₆O₂
#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#6: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: Cl
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 619 / 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: 2.98 Å³/Da / Density % sol: 58.73 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / Details: 0.1M Tris HCl pH 8.5, 30% v/v PEG 400

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.2.1 / Wavelength: 0.999999 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 25, 2017
Radiation	Monochromator: Double-crystal Si(111) and multilayer / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.999999 Å / Relative weight: 1
Reflection	Resolution: 2→43.8 Å / Num. obs: 88806 / % possible obs: 100 % / Redundancy: 11.9 % / B_iso Wilson estimate: 30.58 Å² / R_merge(I) obs: 0.118 / Net I/σ(I): 9.27
Reflection shell	Resolution: 2→2.03 Å / R_merge(I) obs: 0.97 / Num. unique obs: 4424 / CC_1/2: 0.939 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3HBR

3hbr

Resolution: 2→34.84 Å / SU ML: 0.2172 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 22.2102
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2127	4385	4.95 %
R_work	0.1696	84290	-
obs	0.1718	88675	99.92 %

Solvent computation

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

Displacement parameters

B_iso mean: 39.36 Å²

Refinement step

Cycle: LAST / Resolution: 2→34.84 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7952	0	36	619	8607

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0028	8176
X-RAY DIFFRACTION	f_angle_d	0.5507	11053
X-RAY DIFFRACTION	f_chiral_restr	0.0437	1152
X-RAY DIFFRACTION	f_plane_restr	0.0026	1476
X-RAY DIFFRACTION	f_dihedral_angle_d	26.4053	1126

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 (%)
2-2.02	0.3552	175	0.3031	2784	X-RAY DIFFRACTION	99.73
2.02-2.05	0.2824	130	0.2713	2817	X-RAY DIFFRACTION	99.83
2.05-2.07	0.2744	130	0.2479	2828	X-RAY DIFFRACTION	99.86
2.07-2.1	0.2755	119	0.2162	2800	X-RAY DIFFRACTION	100
2.1-2.13	0.2163	158	0.2178	2797	X-RAY DIFFRACTION	99.93
2.13-2.15	0.2567	139	0.2021	2828	X-RAY DIFFRACTION	100
2.15-2.19	0.2575	120	0.201	2793	X-RAY DIFFRACTION	100
2.19-2.22	0.254	112	0.2083	2878	X-RAY DIFFRACTION	99.83
2.22-2.25	0.2629	135	0.2097	2758	X-RAY DIFFRACTION	99.79
2.25-2.29	0.2644	150	0.1892	2813	X-RAY DIFFRACTION	99.83
2.29-2.33	0.2368	167	0.1908	2822	X-RAY DIFFRACTION	99.97
2.33-2.37	0.2348	139	0.1841	2800	X-RAY DIFFRACTION	100
2.37-2.42	0.2326	147	0.1849	2810	X-RAY DIFFRACTION	99.97
2.42-2.47	0.2412	143	0.1862	2786	X-RAY DIFFRACTION	99.97
2.47-2.52	0.232	137	0.1839	2809	X-RAY DIFFRACTION	99.86
2.52-2.58	0.2656	162	0.1811	2796	X-RAY DIFFRACTION	99.93
2.58-2.64	0.2219	148	0.1886	2795	X-RAY DIFFRACTION	99.93
2.64-2.71	0.2059	144	0.1776	2808	X-RAY DIFFRACTION	100
2.71-2.79	0.2189	160	0.1715	2800	X-RAY DIFFRACTION	99.97
2.79-2.88	0.2177	140	0.1787	2810	X-RAY DIFFRACTION	100
2.88-2.99	0.2193	170	0.1818	2816	X-RAY DIFFRACTION	100
2.99-3.11	0.2175	148	0.1841	2797	X-RAY DIFFRACTION	100
3.11-3.25	0.2629	164	0.1877	2808	X-RAY DIFFRACTION	100
3.25-3.42	0.2111	136	0.1642	2802	X-RAY DIFFRACTION	99.97
3.42-3.63	0.2147	151	0.1483	2824	X-RAY DIFFRACTION	99.97
3.63-3.91	0.1929	126	0.1439	2830	X-RAY DIFFRACTION	100
3.91-4.31	0.1791	166	0.1333	2812	X-RAY DIFFRACTION	100
4.31-4.93	0.1699	166	0.1259	2783	X-RAY DIFFRACTION	99.97
4.93-6.2	0.1709	160	0.1568	2817	X-RAY DIFFRACTION	100
6.2-34.84	0.1817	143	0.1519	2869	X-RAY DIFFRACTION	99.44

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	3.58792778004	0.802370361372	1.2096789297	3.4429813987	0.892169089592	3.48138518742	-0.0195296190432	0.145722345616	-0.0675093569163	0.488809296025	-0.199312697591	0.893125810563	0.245108299824	-0.671956547577	0.121079550312	0.343901840878	-0.166223251399	0.115133731205	0.410421306672	-0.0921491331911	0.502688324794	22.1446554438	-45.8589845187	30.8066284087
2	3.34705980118	1.26645398046	0.17171710561	2.9461565244	-0.0955347295786	2.1080194924	0.0569209022094	-0.0534175653003	-0.207369503734	0.206269017096	-0.132711178671	0.0944722696194	0.454670840002	0.0346129662642	0.0528344208221	0.273154358156	-0.0513188663758	-0.00648892546122	0.220026832	-0.033287503017	0.202922427968	39.5619754469	-47.2537796241	23.959831742
3	1.93352471053	-0.319764412249	0.659201934097	1.91022580849	-0.182608869067	3.55713010577	0.0285568045198	0.15269967194	0.0483849042475	0.0498481438848	0.0362612434549	-0.236071002947	-0.355230686237	0.577927495684	-0.0104491560316	0.285755466566	-0.0904323750696	0.000160644752775	0.395073851358	-0.0288129910443	0.2918986881	51.8268275606	-32.9529205956	15.679834915
4	3.2072110135	0.818116483113	0.333898971534	1.73082782056	1.8362396225	4.28526350103	-0.0788406342718	0.317871265733	0.13880225275	-0.302572074466	0.116424914513	0.00922859505813	-0.365720529561	0.155398739783	-0.019412120483	0.311321736043	-0.0809967461028	-0.0401524819591	0.30361089796	0.022262704169	0.265673140564	44.6110627243	-31.0439415794	16.3849705338
5	2.09067667079	-0.517086646855	0.00327713615864	3.54020431898	-1.75164729209	3.55131857841	0.10197878549	0.248717384452	-0.145953568611	0.204504565665	-0.25568622575	-0.346047597752	0.229116453345	0.858045795861	0.131713680853	0.310808101468	0.0110045855516	-0.0682187290078	0.43398008243	-0.0473309981809	0.293904114301	51.8945435764	-46.6890144799	21.0260867155
6	1.66440861077	0.296458845244	-0.276294578126	2.81394625324	2.13511273382	2.70407291477	0.0215640648932	-0.0303902137579	-0.130773586526	0.464369783996	0.0213330205377	-0.0568336769764	0.540046654925	0.163196485817	-0.0307404093494	0.313563622206	-0.0271621528341	-0.0452428847421	0.238525410146	0.0114076780777	0.223964532695	43.7946324869	-46.7272019281	28.0280544674
7	1.14027258568	0.113826976313	-0.397590420182	2.7892865651	1.75427909142	3.49577056297	-0.0945270754315	0.156803961085	0.0641295195621	0.0987170040211	-0.161624596148	0.303104078118	0.143674237234	-0.216633846539	0.289135978991	0.233044748904	-0.0606565422464	-0.0317905031422	0.259246955008	-0.0105639764064	0.262223499967	33.9987260192	-37.6119213312	23.4236982286
8	2.13572333185	0.662644150531	0.201541109849	2.48013316587	0.9637060397	3.86764952004	0.0383368329921	0.0350727371471	0.114256766646	0.220611751709	-0.309036493502	0.410842276365	0.0755491581723	-0.436436067334	0.208234313329	0.27323475787	-0.0939522124757	0.0126102877211	0.294689458431	-0.0322110251308	0.313719573453	30.5265919965	-40.4493203204	28.5554857754
9	2.8208733577	0.493476956609	-0.635255130776	2.60648915946	1.18394907238	5.67893029896	-0.0863294986008	0.0124863110273	0.305291364312	0.132048009085	-0.221551315814	0.489788238529	-0.331463009249	-1.23376571724	0.264834362182	0.207048110933	-0.0427700735763	0.000584429475497	0.373472619253	-0.0989545037873	0.46285283009	23.4943466032	-36.1815908611	26.244696063
10	6.01588436388	-0.265868249463	-1.57758547176	3.06612391059	0.199552451769	1.85940636402	0.140710065771	-0.587175721706	0.249099067598	0.732669899584	-0.265535667032	-0.665286297132	-0.618136623741	0.915556466657	0.076222567606	0.576516072357	-0.27881586155	-0.201351572838	0.636208276067	0.142769731244	0.46176219281	35.4920405891	-68.469606203	37.7111114687
11	1.29579108461	0.0664852919869	-0.316308187292	1.71079878335	-0.529231071422	2.42780445845	-0.0203456631103	0.169580712955	-0.16101014104	0.00460874076013	-0.0758373463102	-0.216137850533	-0.0179481557856	0.128556404191	0.0820491333666	0.244275071548	-0.0772849793971	-0.00987473594881	0.223857279353	0.0263015949435	0.250964341795	21.5145510159	-80.0404347185	17.55165331
12	2.98296928546	-1.32018833829	0.246220708841	2.68566658525	-0.909794380802	2.44016782072	-0.100058233771	0.2065129282	-0.00902761801998	0.0641904333926	-0.0525772830238	0.0182930459596	-0.119567365264	-0.139108089578	0.128534699296	0.351584283883	-0.112979545164	-0.0199516477646	0.265597758937	0.0308178709146	0.235422330889	17.0307822702	-71.1838831108	12.0068212966
13	1.42639346331	0.697570392716	-0.662274386222	1.49530909933	-1.11020574867	2.53833183884	0.00438051718445	-0.0154702934227	0.00641536542371	0.165995720161	-0.144783160542	-0.285496027611	-0.356929817298	0.273189307402	0.131805959777	0.286607570977	-0.0998905715858	-0.0414060330092	0.230954621526	0.0326084818611	0.256315906403	24.0451043302	-72.3464898924	26.2794438183
14	3.06572167645	-0.470044970068	-2.58682736818	2.32096182739	1.14231557443	8.7114173749	-0.154723632682	-0.505870653295	-0.307633161102	0.508169251088	-0.204556877827	-0.536925037216	0.383785269727	0.7175703101	0.320147276858	0.378345797427	-0.122227743289	-0.137881874938	0.445613815016	0.219321603886	0.502889478106	34.874276706	-79.4451377226	36.1799122163
15	4.01485818904	0.454330420397	0.688401893271	2.39202888843	0.438250362374	2.94353723043	0.13531587541	0.528043111145	0.621701472092	0.0442087609435	-0.254217734515	-0.508130658261	-0.381358656471	0.839843585928	0.0132776759772	0.266197299644	-0.120069517163	-0.0210504312751	0.52492843278	0.162516595296	0.501181547839	28.7178931572	-42.3002147918	-17.488084451
16	3.39046564221	0.425788691206	-0.120040034272	1.8793919566	-0.285425068098	1.8104031459	-0.0200320220472	0.282598451536	0.0467006850283	-0.000822995275276	-0.0488881864233	-0.154596176037	0.140571301146	0.298349723665	0.0625639347847	0.203008733817	0.00160215011414	-0.0429057038367	0.311757880664	0.0078792346711	0.205126995384	21.1423661003	-57.8877791453	-10.4358596877
17	1.42533376221	0.0491044430539	0.545221495386	1.83777960373	0.976119729156	4.38830647788	0.120842262044	-0.13809710163	-0.0704350242421	0.143267792596	-0.147642583853	0.20338906617	0.308330057096	-0.81793008921	0.0192015893896	0.29684627268	-0.108061316104	-0.01097993227	0.385440058603	0.00080196086795	0.303045459333	2.65534751162	-61.3814771654	-2.18850103532
18	2.57171460166	1.27130665247	1.17725570934	2.27829973392	-0.763838598046	3.58283433285	0.0695315453263	-0.406241554537	0.0748666253807	0.213308697287	0.0307007771103	0.109500014873	-0.0048283341218	-0.301974474612	-0.160026239695	0.225563014781	-0.044160863638	-0.0079062856141	0.362438670967	-0.0537367106984	0.261258751088	4.57418424994	-54.1539604354	-2.8532954563
19	2.91935139478	-1.3915912782	-2.60990958994	3.54378452123	2.00665661867	4.51266022173	-0.0400270666152	0.199672370542	-0.360018227879	0.344172186005	-0.125411159376	0.108811989443	0.963063143783	-0.157935456043	0.1584259429	0.421477715766	-0.0385712417897	-0.0824811450689	0.282340541468	-0.0316329492626	0.248182229857	14.2490126694	-68.5948591767	-6.83740677359
20	2.23930362909	-0.311504789249	1.37423619619	1.5797270666	-0.913958564545	2.5129600694	0.231959662716	0.299921576187	-0.131792575838	-0.130348872751	-0.161659827824	-0.0587805970892	0.408024854163	0.413931208797	-0.0750667659861	0.238650793888	0.0159790164046	-0.0169403200744	0.338172467224	-0.0323507799404	0.233970436675	18.5789629789	-61.3991091339	-14.5742676786
21	2.56463355333	-0.544099802492	0.71855083464	1.44946569947	-1.01320548328	2.24292677461	-0.0254804615875	0.0716079761255	0.326480607712	0.140011666282	-0.207360826485	-0.0763004797968	-0.135490529477	0.219071954573	0.250757096966	0.205626064188	-0.0452146064535	-0.0228974744674	0.291119568231	-0.020245124078	0.283370397953	15.5829965888	-48.2499036045	-9.89907806126
22	2.76739889848	0.364024816316	0.624604467983	1.39145836239	-0.034792051283	4.583646783	-0.0820873767978	0.227587819117	0.499455999481	0.0499300950989	-0.137790551924	-0.0783247706997	-0.440742668214	0.157669776236	0.274584803786	0.190733922574	-0.0597613162574	-0.0405488599133	0.31896833695	0.0543125123458	0.343381448181	19.670570166	-43.0221494003	-14.0032935793
23	3.18884663313	1.76355721171	-0.669266049827	3.75016405605	-0.75082865537	1.96993835972	-0.147721139191	0.923578488058	-0.410102900313	-0.356336251731	0.0422726190311	0.381370566925	0.510325637406	-0.991382967866	0.142990063019	0.357466362778	-0.166510359034	0.0243426147121	0.808194855128	-0.256556951654	0.471057741128	41.627433954	-65.078909682	-24.2974093594
24	1.11412627263	-0.410072756047	-0.705797376678	1.32691604719	-0.169923200936	1.9559129968	0.0186565522042	0.0349249135126	-0.192713557151	0.175090292049	-0.110456068368	-0.0331090479664	0.0930383439628	-0.160027887351	0.0721079344663	0.161048577271	-0.0363544539572	0.0143353312709	0.328288321056	-0.0203437941104	0.252323068823	58.5537979718	-58.651336949	-4.03071675152
25	1.86974247467	-0.36225748745	-0.712112441394	3.65234726357	0.606876259826	2.93367279826	0.0356341986815	-0.112087100185	-0.00810153907624	0.123785623405	-0.133281678209	0.0239371102079	-0.246531738378	-0.202346115667	0.0968362673995	0.187530117354	-0.0205924441567	0.0153735694214	0.428301098832	-0.0364399639369	0.244092394177	53.1145619715	-50.3451728691	1.51273198027
26	2.22712865014	0.331975330337	-1.37180092	0.833321798821	-0.0237906478805	2.66733902675	-0.0402848917069	0.205652527876	-0.234464989069	-0.0053495363849	-0.0833892472233	0.165105769892	0.0655736318811	-0.446252681907	0.104599408638	0.157765196537	-0.0197211462432	0.0105646324952	0.365079401366	-0.0562787127499	0.263479788976	50.6329923591	-56.9961364656	-12.7574968315
27	2.14710925496	0.0738610409724	0.0302493452332	3.1340692085	-1.98270922902	5.81335420718	-0.347918902129	0.449711027324	-0.609644382965	-0.576911402663	-0.239699463365	-0.114885030806	0.929731213206	-0.357551476651	0.383589244529	0.340892462151	-0.1057776198	0.140860334992	0.535503506806	-0.272078017095	0.531225848942	51.3534202053	-69.9146321713	-22.6567451113

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 25 through 58 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 59 through 82 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 83 through 102 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 103 through 119 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 120 through 142 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 143 through 194 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 195 through 218 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 219 through 243 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 244 through 265 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 25 through 58 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 59 through 119 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 120 through 141 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 142 through 243 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 244 through 265 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 25 through 58 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 59 through 82 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 83 through 102 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 103 through 119 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 120 through 141 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 142 through 194 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 195 through 218 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 219 through 265 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 25 through 58 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 59 through 119 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 120 through 141 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 142 through 243 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 244 through 265 )

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