8EM3
Carbonic Anhydrase II in complex with the diaryl urea molecule J2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE F1 |
Synchrotron site | CHESS |
Beamline | F1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-03 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9686 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.564, 41.601, 72.466 |
Unit cell angles | 90.00, 104.39, 90.00 |
Refinement procedure
Resolution | 35.100 - 1.620 |
R-factor | 0.1549 |
Rwork | 0.153 |
R-free | 0.18440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.100 | 1.700 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.070 | 0.340 |
Rmeas | 0.080 | 0.380 |
Number of reflections | 31264 | 3057 |
<I/σ(I)> | 15.3 | |
Completeness [%] | 99.2 | |
Redundancy | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.6M Sodium Citrate, 50mM Tris base |