7RTQ
Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-07-22 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 |
| Unit cell lengths | 75.062, 75.223, 105.953 |
| Unit cell angles | 89.49, 74.63, 63.98 |
Refinement procedure
| Resolution | 64.630 - 2.110 |
| R-factor | 0.2127 |
| Rwork | 0.211 |
| R-free | 0.23730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g1q |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.449 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.080 | 2.200 |
| High resolution limit [Å] | 2.110 | 2.110 |
| Rmerge | 0.073 | 0.414 |
| Rmeas | 0.099 | 0.613 |
| Rpim | 0.073 | 0.339 |
| Number of reflections | 113996 | 16740 |
| <I/σ(I)> | 8.6 | 2.4 |
| Completeness [%] | 96.8 | 97 |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.995 | 0.778 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.34 mM n-Dodecyl-beta-D-maltoside, 5.54 mM TCEP, 15% PEG 3350 (w/v), 5% isopropanol , 0.1M HEPES |
