7CX8
Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Tetralylamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-06-24 |
| Detector | RAYONIX MX225-HS |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.793, 128.580, 147.853 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.560 - 1.700 |
| R-factor | 0.1876 |
| Rwork | 0.186 |
| R-free | 0.21680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xa3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.515 |
| 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] | 49.280 | 49.280 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.310 | 1.700 |
| Rmerge | 0.136 | 0.028 | 2.855 |
| Rmeas | 0.141 | 0.029 | 2.957 |
| Rpim | 0.037 | 0.008 | 0.765 |
| Total number of observations | 1831100 | ||
| Number of reflections | 123952 | 880 | 6084 |
| <I/σ(I)> | 14.3 | 54.4 | 1.1 |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 14.8 | 12.6 | 14.8 |
| CC(1/2) | 0.999 | 1.000 | 0.508 |
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-Tetralylamine |
