8SAF
CA II in complex with the coumarin benzene sulfonamide SG1-51
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE 7B2 |
Synchrotron site | CHESS |
Beamline | 7B2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-20 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9775 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.292, 41.290, 72.003 |
Unit cell angles | 90.00, 104.43, 90.00 |
Refinement procedure
Resolution | 40.960 - 1.230 |
R-factor | 0.2166 |
Rwork | 0.216 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.306 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.960 | 1.960 |
High resolution limit [Å] | 1.230 | 1.900 |
Rmerge | 0.070 | 0.380 |
Number of reflections | 65957 | 12731 |
<I/σ(I)> | 16.3 | |
Completeness [%] | 99.6 | |
Redundancy | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.6 M sodium citrate, 50 mM tris base |