6T0K
Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.978 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.620, 75.030, 56.520 |
| Unit cell angles | 90.00, 106.92, 90.00 |
Refinement procedure
| Resolution | 29.520 - 1.180 |
| R-factor | 0.1321 |
| Rwork | 0.131 |
| R-free | 0.15640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6t0f |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.892 |
| Data reduction software | XDS (20171218) |
| Data scaling software | XSCALE (20190315) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.090 |
| High resolution limit [Å] | 1.060 | 4.740 | 1.060 |
| Rmeas | 0.110 | 0.061 | 2.348 |
| Number of reflections | 183003 | 2097 | 12593 |
| <I/σ(I)> | 5.6 | 23.1 | 0.4 |
| Completeness [%] | 98.3 | 97.3 | 91.2 |
| Redundancy | 3 | 3.1 | 2.2 |
| CC(1/2) | 0.996 | 0.994 | 0.123 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 25% PEG 3350, 0.1 M BisTris, 0.2 M Magnesium chloride |
