8A0Z
Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH and pyrimethamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-09 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 41.179, 45.449, 54.074 |
| Unit cell angles | 105.27, 93.33, 90.20 |
Refinement procedure
| Resolution | 41.100 - 1.700 |
| R-factor | 0.192 |
| Rwork | 0.190 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7zzx |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 51.980 | 51.980 | 1.730 |
| High resolution limit [Å] | 1.700 | 8.980 | 1.700 |
| Rmerge | 0.050 | 0.022 | 0.235 |
| Rmeas | 0.059 | 0.026 | 0.283 |
| Rpim | 0.031 | 0.013 | 0.156 |
| Total number of observations | 121303 | 1033 | 2088 |
| Number of reflections | 34623 | 274 | 700 |
| <I/σ(I)> | 11.9 | 21.1 | 4 |
| Completeness [%] | 83.2 | 98.6 | 31.9 |
| Redundancy | 3.5 | 3.8 | 3 |
| CC(1/2) | 0.998 | 0.999 | 0.944 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Sodium nitrate, 20% PEG 3350 |
