5L1P
X-ray Structure of Cytochrome P450 PntM with Pentalenolactone
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) | 1.54179 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 44.328, 163.758, 81.344 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.326 - 2.280 |
R-factor | 0.1801 |
Rwork | 0.178 |
R-free | 0.22230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x9p |
RMSD bond length | 0.008 |
RMSD bond angle | 1.059 |
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] | 45.330 | 45.330 | 2.360 |
High resolution limit [Å] | 2.280 | 8.830 | 2.280 |
Rmerge | 0.303 | 0.068 | 1.147 |
Rmeas | 0.075 | 1.237 | |
Rpim | 0.030 | 0.459 | |
Total number of observations | 3473 | 19420 | |
Number of reflections | 27950 | ||
<I/σ(I)> | 6.4 | 21 | 2 |
Completeness [%] | 100.0 | 99.6 | 100 |
Redundancy | 7.2 | 6.1 | 7.2 |
CC(1/2) | 0.983 | 0.998 | 0.647 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 9 | 288 | Bicine, sodium citrate, glycerol |