3R6W
paAzoR1 binding to nitrofurazone
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 | 2010-12-15 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97960 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 82.202, 82.202, 108.462 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 27.146 - 2.085 |
R-factor | 0.1629 |
Rwork | 0.161 |
R-free | 0.20350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2v9c |
RMSD bond length | 0.007 |
RMSD bond angle | 0.983 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER |
Refinement software | PHENIX (dev_694) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 27.146 | 27.146 | 2.140 |
High resolution limit [Å] | 2.085 | 9.320 | 2.085 |
Rmerge | 0.013 | 0.766 | |
Total number of observations | 1501 | 9272 | |
Number of reflections | 25761 | ||
<I/σ(I)> | 18.9 | 40.6 | 1 |
Completeness [%] | 99.6 | 96.3 | 95.3 |
Redundancy | 5.4 | 4.6 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 298 | 1.6 M ammonium sulphate, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 298K |