3E0B
Bacillus anthracis Dihydrofolate Reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B)
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 | 2008-06-20 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.080900 |
| Spacegroup name | P 42 |
| Unit cell lengths | 78.416, 78.416, 67.092 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.750 - 2.250 |
| R-factor | 0.19311 |
| Rwork | 0.191 |
| R-free | 0.23799 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qk8 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.493 |
| 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] | 21.750 | 2.304 |
| High resolution limit [Å] | 2.250 | 2.246 |
| Rmerge | 0.100 | 0.299 |
| Number of reflections | 18002 | |
| <I/σ(I)> | 11.6 | 2.2 |
| Completeness [%] | 97.2 | 73.6 |
| Redundancy | 6.5 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | Initially grown in 25% PEG 10000, 0.1M MES; Macroseeding in 15% PEG 10000, 0.1M MES , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
