3JWF
Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP113A)
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 | 77.893, 77.893, 67.055 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.950 - 2.570 |
| R-factor | 0.21035 |
| Rwork | 0.208 |
| R-free | 0.25714 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3eob |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.186 |
| 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 | 0.122 | 0.232 |
| Number of reflections | 12126 | |
| <I/σ(I)> | 22.8 | 4.6 |
| Completeness [%] | 98.7 | 92.4 |
| Redundancy | 5.4 | 3.4 |
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 |
