6JMH
Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-11 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.967, 148.910, 63.536 |
| Unit cell angles | 90.00, 98.34, 90.00 |
Refinement procedure
| Resolution | 48.080 - 1.460 |
| R-factor | 0.128 |
| Rwork | 0.126 |
| R-free | 0.16800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wsp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.594 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.6.02) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.080 | 1.480 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Rmerge | 0.074 | 1.454 |
| Number of reflections | 182612 | |
| <I/σ(I)> | 12.4 | 1.2 |
| Completeness [%] | 97.7 | 91.5 |
| Redundancy | 7 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293 | PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan |
