7K6I
Carbonic Anhydrase II complexed with 4-(2-(3-phenylureido)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 | 42.316, 41.387, 71.931 |
| Unit cell angles | 90.00, 104.22, 90.00 |
Refinement procedure
| Resolution | 32.080 - 1.406 |
| R-factor | 0.1652 |
| Rwork | 0.164 |
| R-free | 0.18540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.041 |
| RMSD bond angle | 1.682 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.080 | 32.080 | 1.430 |
| High resolution limit [Å] | 1.406 | 7.570 | 1.410 |
| Rmerge | 0.064 | 0.027 | 0.604 |
| Rmeas | 0.069 | 0.030 | 0.664 |
| Rpim | 0.027 | 0.011 | 0.271 |
| Total number of observations | 2064 | 13523 | |
| Number of reflections | 47132 | 331 | 2328 |
| <I/σ(I)> | 18.5 | 52.4 | 2.7 |
| Completeness [%] | 99.9 | 98.1 | 98.3 |
| Redundancy | 6.6 | 6.2 | 5.8 |
| CC(1/2) | 0.999 | 0.999 | 0.836 |
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 |
