7WY2
Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87A Mutant Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styrene
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) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.200, 127.310, 148.770 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.410 - 1.450 |
R-factor | 0.1498 |
Rwork | 0.148 |
R-free | 0.18480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wsp |
RMSD bond length | 0.010 |
RMSD bond angle | 1.658 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.410 | 48.410 | 1.490 |
High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
Rmerge | 0.133 | 0.070 | 2.204 |
Rmeas | 0.137 | 0.072 | 2.259 |
Total number of observations | 3964720 | ||
Number of reflections | 199079 | 2457 | 14588 |
<I/σ(I)> | 12.57 | 32.77 | 1.7 |
Completeness [%] | 100.0 | 99.5 | 100 |
Redundancy | 19.915 | 18.196 | 20.533 |
CC(1/2) | 0.999 | 0.999 | 0.767 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 293 | PEG8000, Magnesium Chloride, Tris-HCl |