7MS3
Crystal structure of R73A mutant of Cg10062 with a covalent intermediate of the hydration of acetylenecarboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-02 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 41 3 2 |
| Unit cell lengths | 146.551, 146.551, 146.551 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.540 - 3.000 |
| Rwork | 0.203 |
| R-free | 0.25580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ms0 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.211 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.17.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.540 | 3.100 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.171 | |
| Rmeas | 0.180 | |
| Rpim | 0.055 | 0.650 |
| Number of reflections | 11178 | 1086 |
| <I/σ(I)> | 10.4 | |
| Completeness [%] | 98.7 | 99.91 |
| Redundancy | 10.2 | |
| CC(1/2) | 0.450 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 300 | 100 mM ammonium fluoride, 10% w/v PEG3350 |
