6GI9
Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant I107L
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-10-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.969 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.320, 70.320, 88.780 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.540 - 1.450 |
R-factor | 0.1285 |
Rwork | 0.127 |
R-free | 0.16600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2aba |
RMSD bond length | 0.010 |
RMSD bond angle | 1.187 |
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] | 37.540 | 1.502 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.063 | 0.604 |
Rmeas | 0.074 | 0.713 |
Rpim | 0.038 | 0.370 |
Number of reflections | 63458 | 6292 |
<I/σ(I)> | 13.19 | 2.16 |
Completeness [%] | 98.7 | 99.31 |
Redundancy | 3.6 | 3.5 |
CC(1/2) | 0.998 | 0.728 |
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) |