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 method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 77.2 |
Detector technology | CCD |
Collection date | 2009-01-30 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.080900 |
Spacegroup name | P 42 |
Unit cell lengths | 77.884, 77.884, 67.431 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.950 - 2.570 |
R-factor | 0.20036 |
Rwork | 0.198 |
R-free | 0.24282 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3eob |
RMSD bond length | 0.008 |
RMSD bond angle | 1.264 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.950 | 2.640 |
High resolution limit [Å] | 2.570 | 2.570 |
Rmerge | 0.057 | 0.154 |
Number of reflections | 12154 | |
<I/σ(I)> | 41.9 | 14.3 |
Completeness [%] | 98.8 | 98.1 |
Redundancy | 7.6 | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.75 | 298 | Initially 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 |