3BT9
crystal structure of QacR(E57Q) bound to Dequalinium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | AREA DETECTOR |
Collection date | 2004-04-11 |
Detector | XENTRONICS |
Wavelength(s) | 1.03 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 171.240, 171.240, 94.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 121.090 - 2.750 |
R-factor | 0.24 |
Rwork | 0.238 |
R-free | 0.28800 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1jt6 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.200 |
Data reduction software | CrystalClear |
Data scaling software | d*TREK |
Phasing software | CNS |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 121.100 | 2.920 |
High resolution limit [Å] | 2.750 | 2.750 |
Rmerge | 0.045 | 0.330 |
Number of reflections | 35494 | |
<I/σ(I)> | 15 | 1.5 |
Completeness [%] | 96.0 | 99.1 |
Redundancy | 4 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | ammonium sulphate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |