PDB-6uvk: OXA-48 bound by inhibitor CDD-97

ID or keywords:

Entry

Database: PDB / ID: 6uvk

Title

OXA-48 bound by inhibitor CDD-97

Components

Beta-lactamase

Keywords

HYDROLASE/HYDROLASE INHIBITOR / Inhibitor / beta-lactamase / OXA-48 / 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 / metal ion binding
Similarity search - Function

Biological species

Klebsiella pneumoniae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

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

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	AI32956	United States
Department of Energy (DOE, United States)	DE-AC02-05CH11231	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	T32GM120011	United States

Citation

Journal: Acs Infect Dis. / Year: 2020
Title: Identifying Oxacillinase-48 Carbapenemase Inhibitors Using DNA-Encoded Chemical Libraries.
Authors: Taylor, D.M. / Anglin, J. / Park, S. / Ucisik, M.N. / Faver, J.C. / Simmons, N. / Jin, Z. / Palaniappan, M. / Nyshadham, P. / Li, F. / Campbell, J. / Hu, L. / Sankaran, B. / Prasad, B.V.V. / ...

History

Deposition	Nov 2, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 6, 2020	Provider: repository / Type: Initial release
Revision 1.1	May 20, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2	Jun 30, 2021	Group: Structure summary / Category: audit_author
Revision 1.3	Oct 11, 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
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	6uvk.cif.gz	501.3 KB	Display	PDBx/mmCIF format
PDB format	pdb6uvk.ent.gz	346 KB	Display	PDB format
PDBx/mmJSON format	6uvk.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6uvk_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	6uvk_full_validation.pdf.gz	1.5 MB	Display
Data in XML	6uvk_validation.xml.gz	40.2 KB	Display
Data in CIF	6uvk_validation.cif.gz	55.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uv/6uvk ftp://data.pdbj.org/pub/pdb/validation_reports/uv/6uvk	HTTPS FTP

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Related structure data

Related structure data	3hbrS S: Starting model for refinement
Similar structure data	5oe0-d 3hbr-1 5faq-d 4s2j-1 5oe2-1 4s2n-2 7khq-d 6v1o-1 3hbr-2 4s2k-1 5dva-1 5dva-4 5dtt-1 6goa-1 5dva-2 5dts-3 5oft-d 6p96-d 5fat-d 7ass-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

Related structure data

3hbrS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Beta-lactamase

B: Beta-lactamase

C: Beta-lactamase

D: Beta-lactamase

hetero molecules

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

1

D: Beta-lactamase

hetero molecules

A: Beta-lactamase

hetero molecules

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

2

C: Beta-lactamase

hetero molecules

B: Beta-lactamase

hetero molecules

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

Unit cell

Length a, b, c (Å)	123.054, 123.054, 161.329
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 Beta-lactamase Mass: 28295.053 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: The protein was expressed with a His-tag, which was cleaved off using a protease. The mature protein sequence begins with a Trp (W) (at position 25 in the endogenous enzyme numbering) ...Details: The protein was expressed with a His-tag, which was cleaved off using a protease. The mature protein sequence begins with a Trp (W) (at position 25 in the endogenous enzyme numbering) however protease cleavage left behind a GHM before the mature sequence. Source: (gene. exp.) Klebsiella pneumoniae (bacteria) / Gene: bla OXA-48, blaOXA-48, FNY87_29090, KPE71T_00045 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q6XEC0, beta-lactamase

#1: Protein

Beta-lactamase / OXA-48 Beta-lactamase

Mass: 28295.053 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Details: The protein was expressed with a His-tag, which was cleaved off using a protease. The mature protein sequence begins with a Trp (W) (at position 25 in the endogenous enzyme numbering) ...
Source: (gene. exp.)

Klebsiella pneumoniae (bacteria) / Gene: bla OXA-48, blaOXA-48, FNY87_29090, KPE71T_00045 / Production host:

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

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Non-polymers , 5 types, 419 molecules

#2: Chemical	ChemComp-QHY / 1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid Mass: 412.485 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₆O₃ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 409 / 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: 3.14 Å³/Da / Density % sol: 60.79 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: 0.77M Tris pH 8, 27% PEG550 MME

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 1.00001 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Aug 4, 2017
Radiation	Monochromator: Double-crystal, Si / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.00001 Å / Relative weight: 1
Reflection	Resolution: 2.2→34.69 Å / Num. obs: 65748 / % possible obs: 93.77 % / Redundancy: 8.9 % / B_iso Wilson estimate: 29.47 Å² / R_merge(I) obs: 0.091 / R_pim(I) all: 0.032 / R_rim(I) all: 0.096 / Net I/σ(I): 24.76
Reflection shell	Resolution: 2.2→2.278 Å / R_merge(I) obs: 1.031 / Num. unique obs: 4164 / R_pim(I) all: 0.38

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Processing

Software

Name	Version	Classification
PHENIX	1.17_3644	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3HBR

3hbr

Resolution: 2.2→34.69 Å / SU ML: 0.2203 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 23.4265
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2229	3313	5.04 %
R_work	0.184	62411	-
obs	0.1859	65724	93.8 %

Solvent computation

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

Displacement parameters

B_iso mean: 46.01 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→34.69 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7907	0	137	409	8453

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0034	8246
X-RAY DIFFRACTION	f_angle_d	0.7159	11158
X-RAY DIFFRACTION	f_chiral_restr	0.0505	1160
X-RAY DIFFRACTION	f_plane_restr	0.0033	1490
X-RAY DIFFRACTION	f_dihedral_angle_d	26.4972	1182

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 (%)
2.2-2.23	0.2832	85	0.2446	1495	X-RAY DIFFRACTION	54.28
2.23-2.26	0.3478	81	0.2586	1645	X-RAY DIFFRACTION	59.83
2.26-2.3	0.301	123	0.2424	2112	X-RAY DIFFRACTION	76.51
2.3-2.34	0.2881	130	0.2466	2390	X-RAY DIFFRACTION	86.42
2.34-2.38	0.2516	126	0.2424	2379	X-RAY DIFFRACTION	86.95
2.38-2.42	0.2751	151	0.2308	2713	X-RAY DIFFRACTION	97.95
2.42-2.47	0.2553	175	0.2435	2710	X-RAY DIFFRACTION	98.87
2.47-2.52	0.2544	158	0.2269	2739	X-RAY DIFFRACTION	98.87
2.52-2.57	0.2934	145	0.2149	2734	X-RAY DIFFRACTION	99.21
2.57-2.63	0.2731	145	0.2204	2716	X-RAY DIFFRACTION	98.05
2.63-2.7	0.2869	158	0.2245	2739	X-RAY DIFFRACTION	99.28
2.7-2.77	0.2548	152	0.207	2717	X-RAY DIFFRACTION	99.27
2.77-2.85	0.2949	137	0.2108	2768	X-RAY DIFFRACTION	99.45
2.85-2.94	0.2366	109	0.2082	2784	X-RAY DIFFRACTION	99.31
2.94-3.05	0.2099	131	0.2012	2773	X-RAY DIFFRACTION	99.38
3.05-3.17	0.244	151	0.208	2775	X-RAY DIFFRACTION	99.59
3.17-3.32	0.2335	131	0.1986	2776	X-RAY DIFFRACTION	99.59
3.32-3.49	0.2198	151	0.1863	2741	X-RAY DIFFRACTION	99.66
3.49-3.71	0.2147	144	0.1704	2781	X-RAY DIFFRACTION	99.69
3.71-3.99	0.1791	147	0.157	2764	X-RAY DIFFRACTION	99.76
4-4.4	0.1864	133	0.1451	2797	X-RAY DIFFRACTION	99.86
4.4-5.03	0.1746	154	0.1359	2760	X-RAY DIFFRACTION	99.9
5.03-6.33	0.2065	154	0.1595	2791	X-RAY DIFFRACTION	99.97
6.33-34.69	0.1679	142	0.1455	2812	X-RAY DIFFRACTION	99.19

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	8.00777483263	-2.97738403733	1.74561911453	5.37418030357	-0.919800267042	2.22136773743	0.245233049226	0.435512616708	-1.51142374476	-0.386931121471	-0.0719739522636	0.0970067408825	0.885083956328	0.0189157824279	-0.176176516478	1.20833041728	-0.14671067447	0.174656909211	0.396796392981	-0.0660867064454	0.632814562133	80.9014489261	1.08410994074	-4.06407408785
2	0.937401633075	0.700028232843	0.0717327306819	1.49351409381	-0.0366074121908	0.538433273137	0.00476845815249	0.0650938113724	-0.241732539132	-0.152382757501	0.0724200285775	-0.173219095477	0.107956421311	-0.0374930446569	-0.0656559393587	0.693756714647	-0.268007105485	0.0935020203058	0.269392970121	-0.0238788906217	0.357949420364	74.9035530969	10.3439937845	4.99783727736
3	1.73343630888	1.08514235982	0.296071989077	2.07159500899	0.691041422881	0.556658792176	0.18416697298	-0.306039043999	0.00942740058885	0.807895718674	-0.216004528121	-0.279015913991	0.127811697457	-0.012010179541	0.0139491906567	0.905379519736	-0.354898181756	-0.0636536716788	0.41843603509	0.0205613387492	0.346629590637	85.8931975285	27.0509666643	19.3925531421
4	1.4034196293	0.762041809943	-0.481383897662	1.52726858677	-1.00591579945	1.19549045237	0.166692379352	-0.21140069401	0.0540012671909	0.320539689101	-0.0810739014306	0.221197821834	-0.0333476721225	-0.100051944964	-0.116007569156	0.784639778711	-0.31550407034	0.183074724448	0.40440731369	-0.0514896422503	0.364276127896	71.3002115244	21.2789532789	21.8261451791
5	0.176602813306	0.37723878233	-0.0295027374917	0.801897830729	-0.0658833563598	0.176927359177	0.101129847148	-0.104718025894	-0.107613382835	0.220159998244	0.0068391353851	0.147492133465	0.0830863008574	-0.0780786600486	-0.0558497627298	0.634269559338	-0.303463126752	0.127367656186	0.296755460989	-0.00985967619852	0.325078147035	70.5705579212	17.7320522909	11.6449108726
6	2.78901876806	-0.87158450002	0.393797002238	4.82913155478	-2.28026657228	2.1386264746	-0.199171002121	-0.25174500169	-0.603256000576	0.116679650209	0.0410054313673	-0.369186916905	0.477382431302	-0.122781110337	0.194716723255	0.651693742521	-0.232125525331	0.0726404547199	0.313593205247	0.0300356470852	0.358672197607	83.7485924911	15.4580233432	6.68639015997
7	2.71661740968	-0.283708447616	0.433213599252	8.22322730287	-1.87515011887	2.47569345469	-0.128766222328	0.0351156360902	-0.26861319807	0.0759943803319	-0.149268579332	-0.765754081728	0.324718113243	0.130822583945	0.260039263403	0.615926584	-0.181145412192	0.101393161624	0.216778776089	-0.0126981907133	0.370716959705	83.3627756725	11.7198525722	-0.126538773946
8	4.31312577637	4.89491757762	-2.44981228246	7.29672507724	-1.88104281887	2.98138452303	0.138347341645	-0.297798705772	1.52225724271	0.465006200561	-0.0267159523828	0.169278068986	-0.944529854456	0.00725824320911	-0.0982949686721	1.20289772745	0.161058333944	-0.251157490307	0.415177317581	-0.0491517300317	0.649184750894	81.5483390937	-0.7938023814	59.6407588847
9	0.910753076261	-0.705944047569	-0.0779318868853	1.61692342445	0.0273805653194	0.495525407574	0.00665429456982	-0.05351455599	0.232545384173	0.137395739803	0.0558816778463	-0.178259848507	-0.126586152696	-0.0382639825784	-0.0566483905342	0.692853467364	0.274610361028	-0.0827918395574	0.281719463249	-0.0288204747515	0.345454165653	74.8910460473	-10.3485967999	50.6023425023
10	1.65660476563	-1.21557482673	-0.143007506692	2.36346264306	0.679111211123	0.60382044688	0.190956318548	0.286652503767	0.0858457977028	-0.777608597983	-0.21630717888	-0.343706322701	-0.149562896333	-0.00768298551371	-0.00208671086824	0.935987586438	0.359125007631	0.0767865695271	0.427170558368	0.0381620079215	0.33691167229	85.8740448976	-27.0632167646	36.1950990065
11	1.33552718867	-0.841713022024	0.671954748403	1.77570892335	-0.981167211134	1.00421624239	0.161440105622	0.184331052399	-0.0950691429065	-0.308728532228	-0.0907573204213	0.226887260525	0.00757735495912	-0.0927946411257	-0.0938531700636	0.779037317163	0.334248141682	-0.170211906514	0.411787475505	-0.0715943056152	0.318449408165	71.2594149998	-21.2414261891	33.7502859986
12	0.183417752412	-0.377527663505	0.0213502643436	0.783294824461	-0.0458547175942	0.114056174581	0.0946361455998	0.0986226446298	0.115773465351	-0.196996914845	0.0036115862083	0.141286145884	-0.0852263738902	-0.0742761330939	-0.0529185817111	0.636212753138	0.307318770592	-0.121019586757	0.289396810688	-0.0136082458541	0.311267956419	70.5700258515	-17.7347249098	43.9285837762
13	3.19893727228	0.434608185882	-0.0759519247448	6.34192991985	-3.58022295412	2.83156260208	-0.177292703485	0.267260409678	0.554823107936	-0.213674761044	-0.0053834246953	-0.425988634737	-0.467225766297	-0.113870487534	0.225603888208	0.634796710057	0.228679548935	-0.0750140582551	0.289819470862	0.0141184026015	0.347797361664	83.8020048194	-15.5194423294	48.8831520615
14	3.62863513648	-0.0702325360833	-0.812252980737	6.8049067112	-0.544688250664	2.03913372917	-0.0744058898279	-0.00072168439542	0.391205949542	-0.0653733868095	-0.0847485171101	-0.549583513174	-0.339469171718	0.0917326063986	0.138938175487	0.606357040543	0.164017178929	-0.116639210019	0.204639385307	-0.0209105067718	0.344180278585	83.3695389284	-11.7321727286	55.7325746945
15	1.17395210525	-1.89117210107	-0.499071772206	4.92565146501	1.94249951105	0.901903941847	0.0474581785513	0.0313091579983	0.462268719642	0.106175365885	0.0513437452838	0.568198781108	-0.344269586581	-0.011090545029	-0.099300995534	1.17509430041	-0.0470656020932	-0.204312265324	0.322784000177	-0.0283364931148	0.906415599039	49.8242786499	7.0001957926	5.80101358775
16	1.18556257761	0.777997805837	0.313853351837	3.65019842822	-0.411849642418	0.902417966041	-0.217822307819	0.208109454325	0.21643804457	-0.471182298791	0.124524852681	-0.0144025063555	-0.254668954036	0.0578856942097	0.0462054942973	0.593308962457	-0.217067347832	0.0253583721907	0.230739252668	-0.0596851385444	0.276772284326	58.1722625926	-5.14620105021	5.87914624275
17	6.6224034412	-0.77392586456	-2.52106127117	2.70425915504	-0.148916792754	2.77050844393	0.0224530823169	-0.321370439404	-0.305660293844	0.273831456857	0.12849852975	-0.259500928518	0.337200363404	0.117741827747	-0.15656752486	0.517146240091	-0.121736097148	-0.000387579357348	0.188972189835	-0.0361305558011	0.299121353956	53.7923727828	-26.0315326672	18.2530875743
18	5.99233430814	-0.475500398524	-4.43402568056	2.33687504947	0.471600482972	8.67812691018	-0.332132808583	0.281043258734	-0.616667279659	-0.389348523943	0.418434399979	-0.731774661184	0.475073655816	0.628034529711	-0.107353823454	0.426387633659	-0.086927663548	0.06811695513	0.302556452118	-0.208502596393	0.454246829578	68.1835016082	-21.4483150603	13.175017685
19	0.659486970433	0.748994745927	0.441576459761	1.29244446763	0.277815996911	0.410444698217	-0.100582988361	0.172191986444	-0.141951901185	-0.147098029423	0.166824066877	-0.329910541445	-0.0902087522615	0.202641073443	-0.136048317787	0.500275550639	-0.254366173304	0.101743541598	0.293993641592	-0.121889028729	0.284472277497	63.7030957515	-14.5409665077	6.07337393641
20	3.16833838944	1.2563322464	1.92211734389	4.58714409906	2.15925704527	3.93858318547	-0.368465406248	0.0193629952257	0.541681401313	-0.309612122681	0.0709713587744	0.246979268904	-0.342530536845	0.0691959658699	0.320026567792	0.444904446002	-0.149875844462	0.0539336673042	0.156035052183	-0.0589822818269	0.251291738038	50.4065783404	-10.6238357728	10.4383977689
21	1.22070898073	0.551775869508	0.354426584461	3.1721442548	2.06617963574	1.81612075178	-0.306338234366	0.106902100372	0.389750879947	-0.462137669441	0.0313322308597	0.455387360359	-0.361249051579	-0.0885898300278	0.28731330963	0.693123295644	-0.141585710115	-0.0778898153058	0.197783814553	-0.0388742039262	0.356037891246	48.177814571	-4.5817694839	6.73554438683
22	2.00773723642	-0.901895758595	0.398194110711	4.31427441526	0.188002500295	0.506894485917	-0.110857685594	-0.105923566529	-0.576535714176	0.0417625365723	0.210856689483	0.266717766497	0.22622561133	0.0603071183241	-0.111593657974	0.945841531316	0.232109648745	0.135279169569	0.310659937902	0.0286997531445	0.537330052714	51.938541506	-3.78422676194	52.4573301164
23	2.06360169159	-1.06771148855	0.0737571505922	4.61736511457	1.11567920051	1.08067275668	-0.0392960177965	0.0619422898209	0.25673299777	-0.318691840074	0.0121582562264	-0.235343246827	-0.120961897403	0.037338342264	0.036933633215	0.477605611313	0.118581638957	-0.00936654585623	0.19588488905	-0.0775699542837	0.241760751904	56.8993460268	20.1720317976	40.3989704712
24	6.5598010441	0.100267069735	5.372824789	2.3000747575	-1.0198989976	8.65625718771	-0.337473451682	-0.225261205489	0.50772532232	0.371677565301	0.444865166159	-0.707872436	-0.440012031378	0.774886329355	-0.116981293446	0.416711557045	0.100668959968	-0.0756102846131	0.344011260573	-0.247704398969	0.470223799898	68.1951576716	21.4414222653	42.4211422149
25	0.589635246721	-0.717409254418	-0.398435005249	1.31695601074	0.270950445806	0.374023431713	-0.106250040205	-0.188499879971	0.152970864908	0.168366146179	0.181024821547	-0.318375482701	0.106127239821	0.217178955405	-0.142854155987	0.499823137284	0.255589119996	-0.110109840428	0.300776450778	-0.128983510851	0.28558433073	63.7102207921	14.5501938144	49.5318724839
26	3.35515694134	-0.802558698806	-1.06437241631	4.77947230296	0.998038184405	3.05051614908	-0.368508499161	-0.00722567066114	-0.608396416323	0.255470852836	0.10124559983	0.209375828192	0.384996482389	0.170999183198	0.307156277112	0.433758815605	0.148206314583	-0.0595775524352	0.155584522535	-0.0658226669153	0.279764816822	50.406582977	10.6246000458	45.1384681217
27	1.3326050459	-0.657490503817	-0.362575490232	3.42838839129	2.05480806516	1.67530348451	-0.306098834083	-0.124908421397	-0.38893499351	0.470783803684	0.0270108930603	0.528144647772	0.370104070067	-0.0820593454803	0.296531799532	0.695280574809	0.146784915618	0.077318844966	0.20109873234	-0.0242760407011	0.352271999953	48.1618536728	4.5835355194	48.855440049

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 24 through 38 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 39 through 82 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 83 through 119 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 120 through 142 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 143 through 194 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 195 through 218 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 219 through 265 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 24 through 38 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 39 through 82 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 83 through 119 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 120 through 142 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 143 through 194 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 195 through 218 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 219 through 265 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 24 through 38 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 39 through 82 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 83 through 119 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 120 through 142 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 143 through 194 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 195 through 218 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 219 through 265 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 24 through 58 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 59 through 119 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 120 through 142 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 143 through 194 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 195 through 218 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 219 through 265 )

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