6UQX
Crystal structure of ChoE in complex with propionylthiocholine
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 | 2018-11-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97931 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.599, 81.489, 81.373 |
Unit cell angles | 90.00, 100.11, 90.00 |
Refinement procedure
Resolution | 40.090 - 1.850 |
R-factor | 0.1935 |
Rwork | 0.191 |
R-free | 0.23850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6uqv |
RMSD bond length | 0.016 |
RMSD bond angle | 1.790 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 80.108 | 44.890 | 1.950 |
High resolution limit [Å] | 1.850 | 5.850 | 1.850 |
Rmerge | 0.052 | 0.966 | |
Rmeas | 0.162 | 0.057 | 1.045 |
Rpim | 0.062 | 0.022 | 0.395 |
Total number of observations | 338188 | 10642 | 49627 |
Number of reflections | 49649 | 1614 | 7199 |
<I/σ(I)> | 9.3 | 24.7 | 2.1 |
Completeness [%] | 99.2 | 98.8 | 99.2 |
Redundancy | 6.8 | 6.6 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 277 | 15% PEG20000, 0.1 M MES, pH 6.5 |