6GI8
Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant L25A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-07-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.808, 68.875, 88.874 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.440 - 1.420 |
R-factor | 0.1349 |
Rwork | 0.132 |
R-free | 0.18240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2aba |
RMSD bond length | 0.015 |
RMSD bond angle | 1.362 |
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] | 54.440 | 1.471 |
High resolution limit [Å] | 1.420 | 1.420 |
Rmerge | 0.081 | 0.917 |
Rmeas | 0.086 | 0.980 |
Rpim | 0.030 | 0.344 |
Number of reflections | 66485 | 6534 |
<I/σ(I)> | 15.88 | 2.16 |
Completeness [%] | 100.0 | 99.98 |
Redundancy | 8 | 8 |
CC(1/2) | 0.990 | 0.682 |
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) |