7K6L
Carbonic Anhydrase II complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide
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 | 2018-05-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9177 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.423, 41.359, 72.286 |
| Unit cell angles | 90.00, 104.63, 90.00 |
Refinement procedure
| Resolution | 30.725 - 1.655 |
| R-factor | 0.176 |
| Rwork | 0.174 |
| R-free | 0.20790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.468 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.040 | 32.040 | 1.680 |
| High resolution limit [Å] | 1.655 | 9.070 | 1.660 |
| Rmerge | 0.075 | 0.030 | 0.586 |
| Rmeas | 0.081 | 0.033 | 0.638 |
| Rpim | 0.031 | 0.013 | 0.250 |
| Total number of observations | 1167 | 9179 | |
| Number of reflections | 29184 | 195 | 1447 |
| <I/σ(I)> | 16.9 | 44.8 | 3.1 |
| Completeness [%] | 99.9 | 97.4 | 99.7 |
| Redundancy | 6.6 | 6 | 6.3 |
| CC(1/2) | 0.999 | 0.999 | 0.865 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 295 | 1.6M Sodium Citrate, 50mM Tris, pH 6.4 |
