9Y7Q
Crystal structure of Candida auris dihydrofolate reductase in complex with inhibitor 1051 (S-form) and NADPH
This is a non-PDB format compatible entry.
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 | 2024-10-18 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.92019 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 64.088, 69.819, 112.157 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.960 - 2.420 |
| R-factor | 0.1642 |
| Rwork | 0.160 |
| R-free | 0.24393 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.701 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.960 | 2.510 |
| High resolution limit [Å] | 2.420 | 2.420 |
| Rmerge | 0.071 | 0.683 |
| Rmeas | 0.101 | 0.965 |
| Rpim | 0.071 | 0.683 |
| Number of reflections | 19895 | 2053 |
| <I/σ(I)> | 8.5 | 1.2 |
| Completeness [%] | 99.9 | 99.5 |
| Redundancy | 1.9 | 1.9 |
| CC(1/2) | 0.995 | 0.386 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 28% PEG 3,350 0.2M LiSO4 0.1M Tris pH 8.5 |
