7D0U
Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Ethylamine
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 | 2019-10-08 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.897, 128.581, 148.938 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.660 - 1.680 |
R-factor | 0.1872 |
Rwork | 0.186 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5xa3 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.690 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP (11.7.02) |
Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.660 | 48.660 | 1.780 |
High resolution limit [Å] | 1.680 | 5.010 | 1.680 |
Rmerge | 0.189 | 0.049 | 1.958 |
Rmeas | 0.205 | 0.052 | 2.130 |
Total number of observations | 1739738 | ||
Number of reflections | 249765 | 9377 | 40218 |
<I/σ(I)> | 10.59 | 38.42 | 1.03 |
Completeness [%] | 99.9 | 99.9 | 99.5 |
Redundancy | 6.965 | 7.051 | 6.481 |
CC(1/2) | 0.998 | 0.999 | 0.537 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 293 | PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-enanthyl-L-prolyl-L-phenylalanine, 0.5 mM Ethylamine |