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3JWM

Crystal structure of Bacillus anthracis dihydrofolate reductase complexed with NADPH and (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP114A)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsNSLS BEAMLINE X29A
Synchrotron siteNSLS
BeamlineX29A
Temperature [K]77.2
Detector technologyCCD
Collection date2009-01-30
DetectorADSC QUANTUM 315
Wavelength(s)1.080900
Spacegroup nameP 42
Unit cell lengths77.884, 77.884, 67.431
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution38.950 - 2.570
R-factor0.20036
Rwork0.198
R-free0.24282
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3eob
RMSD bond length0.008
RMSD bond angle1.264
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwarePHASER
Refinement softwareREFMAC (5.2.0019)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]38.9502.640
High resolution limit [Å]2.5702.570
Rmerge0.0570.154
Number of reflections12154
<I/σ(I)>41.914.3
Completeness [%]98.898.1
Redundancy7.67.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.75298Initially grown in 25% PEG 10000, 0.1 M MES. Macroseeding in 10% PEG 10000, 0.1 M MES, pH 6.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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