7WY4
Structure of the CYP102A1 F87A Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styrene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-13 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.970, 126.650, 148.750 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.220 - 1.450 |
| R-factor | 0.1451 |
| Rwork | 0.143 |
| R-free | 0.17920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wsp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.527 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.220 | 48.220 | 1.490 |
| High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
| Rmerge | 0.113 | 0.047 | 1.677 |
| Rmeas | 0.122 | 0.050 | 1.830 |
| Total number of observations | 2579772 | ||
| Number of reflections | 187448 | 4256 | 28319 |
| <I/σ(I)> | 9.74 | 30.53 | 1.27 |
| Completeness [%] | 100.0 | 99.7 | 99.9 |
| Redundancy | 6.761 | 6.964 | 6.263 |
| CC(1/2) | 0.998 | 0.999 | 0.634 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293 | PEG8000, Magnesium Chloride, Tris-HCl |
