3P7Y
Pentaerythritol tetranitrate reductase co-crystal structure with bound (E)-1-(2'-hydroxyphenyl)-2-nitroethene
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-03-22 |
Detector | ADSC QUANTUM 1 |
Wavelength(s) | 1.07 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.533, 70.349, 88.948 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.020 - 1.200 |
R-factor | 0.126 |
Rwork | 0.125 |
R-free | 0.14750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h50 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.364 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.216 | 39.809 | 1.260 |
High resolution limit [Å] | 1.200 | 3.790 | 1.200 |
Rmerge | 0.098 | 0.076 | 0.274 |
Total number of observations | 12485 | 73943 | |
Number of reflections | 112611 | ||
<I/σ(I)> | 12.2 | 8.1 | 2.6 |
Completeness [%] | 99.5 | 90.9 | 100 |
Redundancy | 4.4 | 3.6 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.2 | 293 | 100mM sodium cacodylate, 100 mM sodium acetate, 16-18% isopropanol, pH 6.2, vapor diffusion, temperature 293K |