6UQW
Crystal structure of ChoE 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 | 2019-06-19 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97931 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.810, 81.760, 81.360 |
Unit cell angles | 90.00, 99.80, 90.00 |
Refinement procedure
Resolution | 42.590 - 1.650 |
R-factor | 0.187 |
Rwork | 0.185 |
R-free | 0.22620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6uqv |
RMSD bond length | 0.012 |
RMSD bond angle | 1.529 |
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] | 80.173 | 42.553 | 1.740 |
High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
Rmerge | 0.042 | 0.459 | |
Rmeas | 0.123 | 0.050 | 0.550 |
Rpim | 0.067 | 0.027 | 0.299 |
Total number of observations | 220070 | 7190 | 32265 |
Number of reflections | 68456 | 2239 | 10091 |
<I/σ(I)> | 7.6 | 16.2 | 2.5 |
Completeness [%] | 96.5 | 96.6 | 97.9 |
Redundancy | 3.2 | 3.2 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 277 | 15% PEG20000, 0.1 M MES, pH 6.5 |