7D5G
Crystal structure of the CsCE with ligand to have a insight into the catalytic mechanism
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 273 |
| Detector technology | CCD |
| Collection date | 2017-07-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 90.729, 90.729, 97.723 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.490 - 1.600 |
| R-factor | 0.1678 |
| Rwork | 0.166 |
| R-free | 0.20160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4z4j |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.490 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.092 | 1.182 |
| Number of reflections | 54194 | 2756 |
| <I/σ(I)> | 12.2 | 1.8 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.48 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 6.5 | 298 | Mgnesium chloride, Bis-HCl, PEG4000 |
