8EKT
CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1)
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 | 2022-09-16 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 1 |
| Unit cell lengths | 99.453, 99.304, 107.915 |
| Unit cell angles | 81.22, 84.08, 60.08 |
Refinement procedure
| Resolution | 29.890 - 2.290 |
| R-factor | 0.2132 |
| Rwork | 0.213 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7uwp |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.868 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.320 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Rmerge | 0.040 | 1.020 |
| Number of reflections | 118963 | 1585 |
| <I/σ(I)> | 25 | 1.7 |
| Completeness [%] | 98.3 | |
| Redundancy | 3.9 | |
| CC(1/2) | 0.993 | 0.539 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 298 | 18% PEG8000, 0.1 M sodium citrate, 0.34 mM n-dodecyl-b-D-maltoside 5.5 mM TCEP |
