7WY1
Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styerene
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL45XU |
Synchrotron site | SPring-8 |
Beamline | BL45XU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-16 |
Detector | DECTRIS PILATUS3 X 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.740, 128.950, 149.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.800 - 1.600 |
R-factor | 0.1406 |
Rwork | 0.138 |
R-free | 0.18320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wsp |
RMSD bond length | 0.007 |
RMSD bond angle | 1.493 |
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] | 48.800 | 48.800 | 1.700 |
High resolution limit [Å] | 1.600 | 4.800 | 1.600 |
Rmerge | 0.245 | 0.067 | 3.403 |
Rmeas | 0.248 | 0.068 | 3.450 |
Total number of observations | 5539433 | ||
Number of reflections | 150076 | 5965 | 24675 |
<I/σ(I)> | 9.37 | 25.44 | 1.13 |
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 36.911 | 35.131 | 36.835 |
CC(1/2) | 0.999 | 1.000 | 0.614 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 293 | PEG8000, Magnesium Chloride, Tris-HCl |