6BLD
Mycobacterium marinum cytochrome P450 CYP268A2 in complex with pseudoionone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-11-29 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 154.759, 44.726, 57.727 |
| Unit cell angles | 90.00, 100.84, 90.00 |
Refinement procedure
| Resolution | 37.999 - 1.997 |
| R-factor | 0.2013 |
| Rwork | 0.200 |
| R-free | 0.24790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wm4 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.549 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.25) |
| Phasing software | CNS |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.910 | 42.910 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.930 | 2.000 |
| Rmerge | 0.130 | 0.049 | 0.742 |
| Rmeas | 0.140 | 0.053 | 0.802 |
| Rpim | 0.051 | 0.020 | 0.300 |
| Total number of observations | 195943 | 1992 | 12125 |
| Number of reflections | 51043 | 318 | 1743 |
| <I/σ(I)> | 9.7 | 30.5 | 2 |
| Completeness [%] | 99.2 | 99.1 | 89.4 |
| Redundancy | 7.4 | 6.3 | 7 |
| CC(1/2) | 0.997 | 0.998 | 0.768 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 289 | 0.96 M ammonium phosphate, 0.3 M sodium citrate |
