8C0Q
Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-07-01 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.271, 41.477, 72.164 |
| Unit cell angles | 90.00, 104.38, 90.00 |
Refinement procedure
| Resolution | 25.400 - 1.670 |
| Rwork | 0.175 |
| R-free | 0.21820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7bi5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.589 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.400 | 25.400 | 1.700 |
| High resolution limit [Å] | 1.670 | 4.530 | 1.670 |
| Rmerge | 0.073 | 0.042 | 0.591 |
| Rmeas | 0.082 | 0.046 | 0.703 |
| Rpim | 0.038 | 0.018 | 0.374 |
| Number of reflections | 26790 | 1486 | 1158 |
| <I/σ(I)> | 15.6 | ||
| Completeness [%] | 94.0 | 99.3 | 81.3 |
| Redundancy | 3.9 | 6.2 | 2.9 |
| CC(1/2) | 0.998 | 0.999 | 0.622 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 1.3 M SODIUM CITRATE, 100 mM TRIS-HCL |
