6UQV
Crystal structure of ChoE, a bacterial acetylcholinesterase from Pseudomonas aeruginosa
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-08-08 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97931 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.157, 109.673, 84.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.110 - 1.350 |
R-factor | 0.1547 |
Rwork | 0.154 |
R-free | 0.17660 |
Structure solution method | SAD |
RMSD bond length | 0.017 |
RMSD bond angle | 2.008 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.22) |
Phasing software | SHELXD |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 65.754 | 51.828 | 1.420 |
High resolution limit [Å] | 1.350 | 4.270 | 1.350 |
Rmerge | 0.026 | 0.800 | |
Rmeas | 0.055 | 0.028 | 0.883 |
Rpim | 0.021 | 0.011 | 0.364 |
Total number of observations | 526567 | 17427 | 66425 |
Number of reflections | 82957 | 2811 | 11819 |
<I/σ(I)> | 17.2 | 52.9 | 2.2 |
Completeness [%] | 99.5 | 99.5 | 98 |
Redundancy | 6.3 | 6.2 | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 277 | 25% PEG8000, 0.1 M MES, pH 6.5 |