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9C0P

M. tuberculosis PKS13 acyltransferase (AT) domain in complex with SuFEx inhibitor CEC215

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsNSLS-II BEAMLINE 17-ID-2
Synchrotron siteNSLS-II
Beamline17-ID-2
Temperature [K]120
Detector technologyPIXEL
Collection date2022-06-30
DetectorDECTRIS EIGER2 X 16M
Wavelength(s)0.979338
Spacegroup nameP 41 21 2
Unit cell lengths106.665, 106.665, 258.890
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution34.580 - 1.870
R-factor0.17304
Rwork0.172
R-free0.19795
Structure solution methodMOLECULAR REPLACEMENT
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwareMOLREP
Refinement softwarePDB-REDO
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]34.5802.027
High resolution limit [Å]1.8701.873
Rmerge0.1361.484
Rpim0.045
Number of reflections997124987
<I/σ(I)>11.3
Completeness [%]95.968.5
Redundancy9.910.4
CC(1/2)0.9990.654
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.52890.1 M HEPES pH7.5, 1.8 M AmSO4, 4-6% PEG400

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