5L1T
X-ray Structure of M77S mutant of Cytochrome P450 PntM with pentalenolactone F
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-31 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 44.682, 164.598, 83.507 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.754 - 2.082 |
R-factor | 0.1617 |
Rwork | 0.160 |
R-free | 0.19480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x9p |
RMSD bond length | 0.008 |
RMSD bond angle | 0.987 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.17) |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.850 | 45.850 | 2.140 |
High resolution limit [Å] | 2.080 | 9.070 | 2.080 |
Rmerge | 0.196 | 0.044 | 0.831 |
Rmeas | 0.211 | ||
Rpim | 0.079 | ||
Total number of observations | 262681 | ||
Number of reflections | 37658 | ||
<I/σ(I)> | 9.7 | ||
Completeness [%] | 99.2 | 99.6 | 90.4 |
Redundancy | 7 | 6.1 | 4.8 |
CC(1/2) | 0.992 | 0.999 | 0.618 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 9 | 288 | Bicine, sodium citrate, glycerol |