3JWK
Crystal structure of Bacillus anthracis (Y102F) 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 X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 77.2 |
| Detector technology | CCD |
| Collection date | 2009-08-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9966 |
| Spacegroup name | P 42 |
| Unit cell lengths | 77.858, 77.858, 67.526 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.680 - 2.080 |
| R-factor | 0.18453 |
| Rwork | 0.183 |
| R-free | 0.21293 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3eob |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.398 |
| 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] | 42.680 | 2.130 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.161 | 0.463 |
| Number of reflections | 23117 | |
| <I/σ(I)> | 26.1 | 4.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.3 | 7.3 |
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 |
