6H34
The crystal structure of human carbonic anhydrase II in complex with 4-[(4-fluorophenyl)methyl]-1-piperazinyl]benzenesulfonamide.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-12-19 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.320, 41.340, 72.110 |
| Unit cell angles | 90.00, 104.34, 90.00 |
Refinement procedure
| Resolution | 29.100 - 1.550 |
| Rwork | 0.171 |
| R-free | 0.20600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ca2 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.100 | 1.610 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.055 | 0.228 |
| Rmeas | 0.063 | 0.309 |
| Rpim | 0.029 | 0.180 |
| Number of reflections | 33156 | |
| <I/σ(I)> | 21.8 | 4.4 |
| Completeness [%] | 93.8 | 82.5 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | Sodium citrate 1.3 M, Tris-HCl 0.1 M pH 8.5 |
