6GI7
Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant L25I
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-23 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.760, 70.530, 89.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.500 - 1.300 |
R-factor | 0.1119 |
Rwork | 0.110 |
R-free | 0.13940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2aba |
RMSD bond length | 0.011 |
RMSD bond angle | 1.273 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.500 | 1.346 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.088 | 0.297 |
Rmeas | 0.091 | 0.305 |
Rpim | 0.021 | 0.069 |
Number of reflections | 89476 | 8544 |
<I/σ(I)> | 22.94 | 9.68 |
Completeness [%] | 98.9 | 95.65 |
Redundancy | 18.1 | 18.3 |
CC(1/2) | 0.998 | 0.985 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 294 | 25 % (w/v) PEG 3000, 17 % (v/v) isopropanol, 0.1 M trisodium citrate, 0.1 M cacodylic acid (pH 6.5) |