9NF3
cis-CaaD E114D mutant with a covalent ethylene intermediate of the hydration and decarboxylation of cis-3-chloroacrylic 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 | 2021-07-09 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 1.13 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 59.534, 99.939, 142.794 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.770 - 1.800 |
| R-factor | 0.1828 |
| Rwork | 0.180 |
| R-free | 0.22380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.006 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rpim | 0.037 | 0.375 |
| Number of reflections | 36388 | 1251 |
| <I/σ(I)> | 13.3 | |
| Completeness [%] | 90.7 | |
| Redundancy | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 0.2 M ammonium sulfate 20% w/v PEG 3,353 |
