6RJJ
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
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 | 2017-08-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.391, 41.678, 72.628 |
| Unit cell angles | 90.00, 104.56, 90.00 |
Refinement procedure
| Resolution | 41.030 - 1.056 |
| R-factor | 0.1234 |
| Rwork | 0.123 |
| R-free | 0.13810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.111 |
| 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] | 41.678 | 1.120 |
| High resolution limit [Å] | 1.056 | 1.060 |
| Number of reflections | 109461 | 17106 |
| <I/σ(I)> | 12.46 | 1.95 |
| Completeness [%] | 97.3 | 94.3 |
| Redundancy | 3.67 | 3.64 |
| CC(1/2) | 0.999 | 0.842 |
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 |
