3DAT
Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-ID-B |
| Synchrotron site | APS |
| Beamline | 14-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-03-04 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.90000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.900, 43.156, 67.870 |
| Unit cell angles | 90.00, 119.31, 90.00 |
Refinement procedure
| Resolution | 15.310 - 2.300 |
| R-factor | 0.239 |
| Rwork | 0.237 |
| R-free | 0.27700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2qk8 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.892 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC (5.2.0019) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.170 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.131 | 0.286 |
| Number of reflections | 10216 | |
| <I/σ(I)> | 8.6 | 3 |
| Completeness [%] | 93.8 | 73.3 |
| Redundancy | 3.1 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 0.1 M Bis-Tris pH 5.5, 0.2 M CaCl2, 20% w/v PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
