6VUE
wild-type choline TMA lyase in complex with 1-methyl-1,2,3,6-tetrahydropyridin-3-ol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-07 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 228.525, 228.525, 78.792 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.386 - 2.280 |
R-factor | 0.1654 |
Rwork | 0.164 |
R-free | 0.19730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5fau |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.360 |
High resolution limit [Å] | 2.276 | 4.910 | 2.280 |
Rmerge | 0.173 | 0.065 | 0.571 |
Rmeas | 0.177 | 0.067 | 0.608 |
Rpim | 0.036 | 0.013 | 0.194 |
Number of reflections | 94805 | 10040 | 8845 |
<I/σ(I)> | 5.2 | ||
Completeness [%] | 99.4 | 100 | 94.4 |
Redundancy | 21.8 | 25.6 | 7.8 |
CC(1/2) | 0.999 | 0.797 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.6 | 298 | 1.3 M sodium malonate pH 7.6 |