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 |
