6VJ3
Carbonic Anhydrase II in complex with pyrimidine-based inhibitor
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 | 2017-12-07 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.524, 41.399, 72.158 |
Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
Resolution | 32.146 - 1.350 |
R-factor | 0.1518 |
Rwork | 0.151 |
R-free | 0.17280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.111 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.150 | 32.150 | 1.370 |
High resolution limit [Å] | 1.350 | 7.400 | 1.350 |
Rmerge | 0.051 | 0.027 | 0.529 |
Rmeas | 0.061 | 0.032 | 0.695 |
Rpim | 0.033 | 0.018 | 0.446 |
Total number of observations | 164813 | 1060 | 3821 |
Number of reflections | 52776 | 357 | 2149 |
<I/σ(I)> | 12.4 | 34.9 | 1.4 |
Completeness [%] | 98.5 | 98.4 | 82.2 |
Redundancy | 3.1 | 3 | 1.8 |
CC(1/2) | 0.999 | 0.999 | 0.605 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6 M NaCitrate, 50 mM Tris |