5L1W
X-ray Structure of 2-Mercaptoethanol modified M81C 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 | 44.574, 163.227, 83.289 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.000 - 2.060 |
R-factor | 0.1624 |
Rwork | 0.161 |
R-free | 0.18640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x9p |
RMSD bond length | 0.005 |
RMSD bond angle | 0.874 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.12) |
Phasing software | PHASER |
Refinement software | PHENIX (1.10pre_2131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.570 | 44.570 | 2.120 |
High resolution limit [Å] | 2.060 | 8.980 | 2.060 |
Rmerge | 0.134 | 0.030 | 0.459 |
Number of reflections | 37442 | ||
<I/σ(I)> | 13.6 | ||
Completeness [%] | 97.2 | 99.5 | 92 |
Redundancy | 7.3 | 6.2 | 6.5 |
CC(1/2) | 0.995 | 0.998 | 0.821 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 9 | 288 | Bicine, sodium citrate, glycerol |