6UQZ
Crystal structure of ChoE D285N mutant in complex with acetate and thiocholine
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 | P 1 21 1 |
Unit cell lengths | 45.616, 81.629, 81.383 |
Unit cell angles | 90.00, 99.92, 90.00 |
Refinement procedure
Resolution | 80.170 - 1.430 |
R-factor | 0.1723 |
Rwork | 0.171 |
R-free | 0.19750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6uqv |
RMSD bond length | 0.014 |
RMSD bond angle | 1.809 |
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] | 80.170 | 81.629 | 1.510 |
High resolution limit [Å] | 1.430 | 4.520 | 1.430 |
Rmerge | 0.027 | 0.530 | |
Rmeas | 0.056 | 0.032 | 0.643 |
Rpim | 0.030 | 0.017 | 0.357 |
Total number of observations | 11649 | 42760 | |
Number of reflections | 104293 | 3432 | 13769 |
<I/σ(I)> | 13.3 | 37.3 | 2.2 |
Completeness [%] | 96.4 | 97.9 | 87.3 |
Redundancy | 3.4 | 3.4 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 277 | 15% PEG20000, 0.1 M MES, pH 6.5 |