5KDY
The crystal structure of the D251N mutant of CYP199A4 in complex with 4-methoxybenzoate
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 | 2015-08-10 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.704, 51.388, 78.274 |
| Unit cell angles | 90.00, 93.13, 90.00 |
Refinement procedure
| Resolution | 39.079 - 1.589 |
| R-factor | 0.1878 |
| Rwork | 0.185 |
| R-free | 0.24840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB: 4DO1 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.166 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.290 | 44.290 | 1.670 |
| High resolution limit [Å] | 1.589 | 9.000 | 1.640 |
| Rmerge | 0.122 | 0.032 | 0.810 |
| Number of reflections | 47965 | ||
| <I/σ(I)> | 10.2 | ||
| Completeness [%] | 99.5 | 99.2 | 92.3 |
| Redundancy | 7.2 | 6.7 | 6.8 |
| CC(1/2) | 0.998 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.25 | 289.15 | 0.2M Magnesium acetate PEG 3350 - 20% w/v Bis Tris 0.1M - pH 5.25 |
