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 |