6DDS
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-06-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.204, 60.804, 60.723 |
| Unit cell angles | 90.15, 89.94, 90.02 |
Refinement procedure
| Resolution | 27.004 - 1.720 |
| R-factor | 0.1824 |
| Rwork | 0.182 |
| R-free | 0.20560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ja3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.277 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.004 | 1.750 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.028 | 0.128 |
| Rpim | 0.028 | 0.128 |
| Number of reflections | 70016 | |
| <I/σ(I)> | 23.3 | |
| Completeness [%] | 77.8 | |
| Redundancy | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 2.1-2.3 M ammonium sulfate, 0.1 M sodium acetate pH 4.5 |
