6JO1
Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L-Phenylalanine
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 | 2018-10-10 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.898, 148.806, 64.691 |
| Unit cell angles | 90.00, 98.12, 90.00 |
Refinement procedure
| Resolution | 46.550 - 2.100 |
| R-factor | 0.1945 |
| Rwork | 0.192 |
| R-free | 0.24080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xa3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.542 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.6.04) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.540 | 48.540 | 2.150 |
| High resolution limit [Å] | 2.100 | 9.620 | 2.100 |
| Rmerge | 0.135 | 0.032 | 1.867 |
| Rmeas | 0.145 | 0.035 | 2.014 |
| Rpim | 0.055 | 0.013 | 0.749 |
| Total number of observations | 445591 | ||
| Number of reflections | 64121 | 688 | 4460 |
| <I/σ(I)> | 9.5 | 40.9 | 1 |
| Completeness [%] | 100.0 | 98.8 | 100 |
| Redundancy | 6.9 | 6.7 | 7.2 |
| CC(1/2) | 0.998 | 0.999 | 0.515 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293 | PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 150 uM N-(S)-Ibuprofenoyl-L-Phenylalanine |
