6RRI
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-03 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.262, 41.425, 72.274 |
| Unit cell angles | 90.00, 104.50, 90.00 |
Refinement procedure
| Resolution | 22.877 - 1.097 |
| R-factor | 0.1203 |
| Rwork | 0.119 |
| R-free | 0.13930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.968 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.425 | 1.160 |
| High resolution limit [Å] | 1.097 | 1.100 |
| Number of reflections | 97931 | 15202 |
| <I/σ(I)> | 12.32 | 2.49 |
| Completeness [%] | 98.8 | 95.4 |
| Redundancy | 3.58 | 3.55 |
| CC(1/2) | 0.999 | 0.821 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | Ammonium sulfate 2.7 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid |
