9F3W
CutC choline lyase in complex with fluoromethylcholine
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 90 |
| Detector technology | PIXEL |
| Collection date | 2021-09-30 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 |
| Unit cell lengths | 89.329, 119.640, 214.620 |
| Unit cell angles | 77.80, 85.16, 69.27 |
Refinement procedure
| Resolution | 83.540 - 2.700 |
| R-factor | 0.2259 |
| Rwork | 0.223 |
| R-free | 0.28170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.211 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.290 | 2.850 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.301 | 1.194 |
| Rmeas | 0.351 | 1.401 |
| Rpim | 0.181 | 0.727 |
| Number of reflections | 191409 | 26946 |
| <I/σ(I)> | 4.7 | 1.1 |
| Completeness [%] | 85.8 | 82.8 |
| Redundancy | 3.6 | 3.5 |
| CC(1/2) | 0.216 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 80 mM K/Na tartrate, 18% PEG 3350, 10 mM EDTA, 100 mM Bis-Tris (pH 7.5) |
