7CX6
Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-(+)-1-Phenylethylamine
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) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.560, 146.113, 64.624 |
| Unit cell angles | 90.00, 100.04, 90.00 |
Refinement procedure
| Resolution | 48.030 - 1.690 |
| R-factor | 0.1682 |
| Rwork | 0.167 |
| R-free | 0.19800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xa3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.481 |
| 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] | 48.700 | 48.700 | 1.720 |
| High resolution limit [Å] | 1.690 | 9.260 | 1.690 |
| Rmerge | 0.108 | 0.026 | 1.579 |
| Rmeas | 0.117 | 0.029 | 1.721 |
| Rpim | 0.044 | 0.011 | 0.673 |
| Total number of observations | 836938 | ||
| Number of reflections | 118525 | 748 | 5704 |
| <I/σ(I)> | 12.8 | 60 | 1.1 |
| Completeness [%] | 99.5 | 98.8 | 96.5 |
| Redundancy | 7.1 | 6.3 | 6.4 |
| CC(1/2) | 0.999 | 0.999 | 0.531 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293 | PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-(5-Cyclohexyl)valeroyl-L-phenylalanine, 1 mM (R)-(+)-1-Phenylethylamine |
