9Y7T
Crystal structure of Candida auris dihydrofolate reductase in complex with inhibitor 1172 and NADPH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-08 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.92010 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.146, 72.337, 104.909 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.720 - 1.980 |
| R-factor | 0.17076 |
| Rwork | 0.168 |
| R-free | 0.23279 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.612 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.720 | 2.030 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.084 | 0.800 |
| Rmeas | 0.088 | 0.835 |
| Rpim | 0.024 | 0.237 |
| Total number of observations | 30591 | |
| Number of reflections | 35202 | 2494 |
| <I/σ(I)> | 19 | 3.2 |
| Completeness [%] | 99.8 | |
| Redundancy | 13.4 | 12.3 |
| CC(1/2) | 0.999 | 0.848 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 30% PEG3,350 0.2M LiSO4 0.1M Tris, pH 8.5 |
