6B59
Carbonic anhydrase II in complex with nitrogenous base-bearing benezenesulfonamide
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 | 2017-06-05 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.646, 41.667, 72.633 |
Unit cell angles | 90.00, 104.18, 90.00 |
Refinement procedure
Resolution | 40.216 - 1.638 |
R-factor | 0.1418 |
Rwork | 0.140 |
R-free | 0.17070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.109 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.216 | 50.000 | 1.680 |
High resolution limit [Å] | 1.638 | 4.480 | 1.650 |
Rmerge | 0.052 | 0.030 | 0.572 |
Rmeas | 0.060 | 0.034 | 0.670 |
Rpim | 0.029 | 0.016 | 0.340 |
Number of reflections | 37853 | 1594 | 1350 |
<I/σ(I)> | 20.6 | ||
Completeness [%] | 86.8 | 99.7 | 92 |
Redundancy | 3.7 | 4.5 | 3.4 |
CC(1/2) | 0.998 | 0.716 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M NaCitrate 50mM Tris-HCl |