6K9S
Structure of the Carbonylruthenium 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 BL32XU |
| Synchrotron site | SPring-8 |
| Beamline | BL32XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-01-25 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.116, 128.556, 149.452 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.490 - 1.550 |
| R-factor | 0.169 |
| Rwork | 0.167 |
| R-free | 0.20460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wsp |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.820 |
| 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 | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.730 | 48.730 | 1.580 |
| High resolution limit [Å] | 1.550 | 8.490 | 1.550 |
| Rmerge | 0.094 | 0.052 | 1.528 |
| Rmeas | 0.099 | 0.055 | 1.653 |
| Rpim | 0.030 | 0.017 | 0.617 |
| Total number of observations | 1752390 | ||
| Number of reflections | 165527 | 1150 | 8071 |
| <I/σ(I)> | 11 | 30.5 | 1.1 |
| Completeness [%] | 100.0 | 99.4 | 99.5 |
| Redundancy | 10.6 | 9.8 | 6.7 |
| CC(1/2) | 0.999 | 0.998 | 0.551 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293 | PEG 8000, Magnesium Chloride, Tris-HCl. 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan |
