8DL4
S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 91 |
| Detector technology | PIXEL |
| Collection date | 2019-11-21 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.392, 64.379, 81.003 |
| Unit cell angles | 90.00, 98.30, 90.00 |
Refinement procedure
| Resolution | 43.670 - 1.910 |
| R-factor | 0.1921 |
| Rwork | 0.191 |
| R-free | 0.21050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lxj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.839 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.670 | 1.978 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.061 | 1.408 |
| Number of reflections | 60454 | 5947 |
| <I/σ(I)> | 19.7 | |
| Completeness [%] | 99.7 | 99.07 |
| Redundancy | 6.9 | 6.8 |
| CC(1/2) | 1.000 | 0.705 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 291 | 44% PEG 400, 0.1 M Glycine, pH 9.5 |
