6RHJ
Crystal structure of human carbonic anhydrase isozyme II with 4-(4-benzyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.370, 41.370, 71.760 |
| Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
| Resolution | 69.490 - 1.440 |
| R-factor | 0.17718 |
| Rwork | 0.176 |
| R-free | 0.20089 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.870 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.490 | 1.470 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmeas | 0.095 | 0.282 |
| Number of reflections | 43292 | 2186 |
| <I/σ(I)> | 7.2 | 2.2 |
| Completeness [%] | 99.4 | |
| Redundancy | 2.7 | 2.3 |
| CC(1/2) | 0.989 | 0.829 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 296 | 1.6 sodium citrate |
