6F8C
Crystal structure of cytochrome P450 CYP260A1 (S276I) bound with progesterone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.907, 64.565, 128.644 |
| Unit cell angles | 90.00, 113.07, 90.00 |
Refinement procedure
| Resolution | 46.418 - 1.900 |
| R-factor | 0.1891 |
| Rwork | 0.187 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5liv |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.449 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.1) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.420 | 46.420 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.042 | 0.019 | 0.421 |
| Rmeas | 0.048 | 0.022 | 0.481 |
| Rpim | 0.023 | 0.010 | 0.228 |
| Total number of observations | 249859 | 2490 | 16538 |
| Number of reflections | 59758 | 584 | 3859 |
| <I/σ(I)> | 21.7 | 69.8 | 3.6 |
| Completeness [%] | 99.4 | 99.2 | 99.2 |
| Redundancy | 4.2 | 4.3 | 4.3 |
| CC(1/2) | 0.999 | 0.999 | 0.860 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M Bis-Tris propane pH 6.5, 19% (w/v) PEG 3350, 0.05 M MgCl2 |
