5L4S
Isopiperitenone reductase from Mentha piperita in complex with NADP and beta-Cyclocitral
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-11-22 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97949 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.113, 65.612, 94.813 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.769 - 1.410 |
R-factor | 0.1547 |
Rwork | 0.153 |
R-free | 0.18310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3o26 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.492 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_2294: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.950 | 1.450 |
High resolution limit [Å] | 1.410 | 1.410 |
Rmerge | 0.073 | |
Number of reflections | 72941 | |
<I/σ(I)> | 10.4 | 1.3 |
Completeness [%] | 99.9 | 99.3 |
Redundancy | 6.1 | 4.7 |
CC(1/2) | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277.15 | 0.09 M NPS (0.3M Sodium nitrate, 0.3 Sodium phosphate dibasic, 0.3M Ammonium sulfate), 0.1 M Buffer sytem 1 pH 6.5 (1M Imidazole; MES monohydrate), 50% Precipitant mix 1 (40% v/v PEG 500 MME, 20 % w/v PEG 20000) |