5L1V
X-ray Structure of 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 | 44.563, 164.234, 82.970 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.690 - 2.120 |
R-factor | 0.1623 |
Rwork | 0.160 |
R-free | 0.19530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x9p |
RMSD bond length | 0.008 |
RMSD bond angle | 0.970 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.15) |
Phasing software | PHASER |
Refinement software | PHENIX (dev_2463) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.690 | 45.690 | 2.180 |
High resolution limit [Å] | 2.120 | 8.990 | 2.120 |
Rmerge | 0.255 | 0.051 | 0.998 |
Number of reflections | 35534 | ||
<I/σ(I)> | 7.5 | ||
Completeness [%] | 100.0 | 99.6 | 100 |
Redundancy | 7.2 | 6.2 | 7.1 |
CC(1/2) | 0.987 | 0.998 | 0.702 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 9 | 288 | Bicine, sodium citrate, glycerol |