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 |