7CKN
Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with Isopropylamine
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 | 2019-07-26 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.666, 128.425, 148.694 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.600 - 1.550 |
| R-factor | 0.1518 |
| Rwork | 0.149 |
| R-free | 0.19850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xa3 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.914 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.7.02) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.600 | 48.600 | 1.580 |
| High resolution limit [Å] | 1.550 | 8.490 | 1.550 |
| Rmerge | 0.101 | 0.027 | 2.161 |
| Rmeas | 0.105 | 0.028 | 2.242 |
| Rpim | 0.029 | 0.008 | 0.594 |
| Total number of observations | 12237 | 112974 | |
| Number of reflections | 163294 | 1142 | 7983 |
| <I/σ(I)> | 15.2 | 53.5 | 1.3 |
| Completeness [%] | 100.0 | 99.2 | 100 |
| Redundancy | 13.4 | 10.7 | 14.2 |
| CC(1/2) | 0.999 | 1.000 | 0.507 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293 | PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine, 500 uM Isopropylamine |
