5JQ0
Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-12 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.350, 41.190, 72.030 |
| Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.400 |
| R-factor | 0.1075 |
| Rwork | 0.105 |
| R-free | 0.14610 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.805 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.037 | 0.210 |
| Number of reflections | 42313 | |
| <I/σ(I)> | 31.8 | 5.7 |
| Completeness [%] | 89.1 | 74.2 |
| Redundancy | 4.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.7 | 298 | SODIUM CITRATE 1.3M, TRIS-HCL 0.1M |
