6RIT
Human Carbonic Anhydrase II in complex with 2-Fluorobenzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-01-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.474, 41.639, 72.527 |
| Unit cell angles | 90.00, 104.43, 90.00 |
Refinement procedure
| Resolution | 40.122 - 1.007 |
| R-factor | 0.1257 |
| Rwork | 0.125 |
| R-free | 0.14000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.095 |
| 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] | 41.639 | 1.070 |
| High resolution limit [Å] | 1.007 | 1.010 |
| Number of reflections | 126668 | 19712 |
| <I/σ(I)> | 4.9 | |
| Completeness [%] | 97.5 | 94.3 |
| Redundancy | 3.61 | 3.36 |
| CC(1/2) | 0.999 | 0.891 |
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, pH = 7.8, saturated with para-Chloromercuribenzoic acid |
