6TE7
The structure of CYP121 in complex with inhibitor S2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-24 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.978 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 77.487, 77.487, 263.746 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.471 - 1.500 |
| R-factor | 0.165558768708 |
| Rwork | 0.165 |
| R-free | 0.18404 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n40 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.193 |
| Data reduction software | pointless |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | Coot (0.8.9.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.030 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.093 | 0.686 |
| Rmeas | 0.047 | 0.339 |
| Number of reflections | 75979 | 10867 |
| <I/σ(I)> | 9.2 | |
| Completeness [%] | 99.9 | |
| Redundancy | 4.8 | |
| CC(1/2) | 0.997 | 0.746 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | calcium acetate, sodium acetate, PEG 400 |
