3P81
Pentaerythritol tetranitrate reductase co-crystal structure containing a bound (E)-1-(4'-hydroxyphenyl)-2-nitroethene molecule
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-08-10 |
Detector | ADSC Q315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.614, 70.554, 89.132 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.800 - 1.200 |
R-factor | 0.1217 |
Rwork | 0.121 |
R-free | 0.14040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h50 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.330 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.320 | 39.904 | 1.260 |
High resolution limit [Å] | 1.200 | 3.790 | 1.200 |
Rmerge | 0.059 | 0.040 | 0.121 |
Total number of observations | 10572 | 87343 | |
Number of reflections | 111935 | ||
<I/σ(I)> | 20.6 | 15.8 | 5.4 |
Completeness [%] | 98.3 | 64.7 | 100 |
Redundancy | 5.3 | 4.2 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 293 | 100mM sodium cacodylate, 100 mM sodium acetate, 16-18% isopropanol, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K |