6ROE
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 | 2017-09-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.364, 41.401, 72.278 |
| Unit cell angles | 90.00, 104.53, 90.00 |
Refinement procedure
| Resolution | 35.631 - 0.939 |
| R-factor | 0.1101 |
| Rwork | 0.110 |
| R-free | 0.11850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.969 |
| 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] | 41.401 | 1.000 |
| High resolution limit [Å] | 0.939 | 0.940 |
| Number of reflections | 152196 | 23134 |
| <I/σ(I)> | 14.83 | 3.62 |
| Completeness [%] | 96.5 | 91.5 |
| Redundancy | 3.49 | 3.03 |
| CC(1/2) | 0.999 | 0.954 |
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 |
