3F03
Crystal structure of Pentaerythritol Tetranitrate Reductase complex with 1-nitrocyclohexene
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-04-08 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.93 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.338, 70.295, 89.016 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 15.000 - 1.340 |
R-factor | 0.116 |
Rwork | 0.115 |
R-free | 0.14500 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.555 |
Data scaling software | SCALA (3.2.19) |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.432 | 44.430 | 1.260 |
High resolution limit [Å] | 1.200 | 3.790 | 1.200 |
Rmerge | 0.076 | 0.031 | 0.480 |
Total number of observations | 12546 | 54205 | |
Number of reflections | 112379 | ||
<I/σ(I)> | 7.05 | 17.8 | 1.4 |
Completeness [%] | 99.7 | 97.1 | 99.5 |
Redundancy | 3.4 | 3.4 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 293 | 25 % (w/v) PEG 3000, 0.1M trisodium citrate, 0.1M cacodylic acid pH 6.2, 17 % (v/v) isopropanol , VAPOR DIFFUSION, SITTING DROP, temperature 293K |