6JLV
Near-Atomic Resolution Structure of the CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-02 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.8000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.964, 148.732, 63.910 |
| Unit cell angles | 90.00, 98.38, 90.00 |
Refinement procedure
| Resolution | 48.220 - 1.220 |
| R-factor | 0.135 |
| Rwork | 0.134 |
| R-free | 0.15600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wsp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.513 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | MOLREP (11.6.02) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.220 | 1.240 |
| High resolution limit [Å] | 1.220 | 1.220 |
| Rmerge | 0.059 | 1.844 |
| Number of reflections | 321634 | |
| <I/σ(I)> | 13.1 | 1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.9 | 6.9 |
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 |
