8C0R
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 | 2021-07-02 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.342, 41.484, 72.053 |
| Unit cell angles | 90.00, 104.38, 90.00 |
Refinement procedure
| Resolution | 24.600 - 1.560 |
| Rwork | 0.177 |
| R-free | 0.20050 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7bi5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.554 |
| 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] | 24.600 | 24.600 | 1.590 |
| High resolution limit [Å] | 1.560 | 4.230 | 1.560 |
| Rmerge | 0.070 | 0.040 | 0.359 |
| Rmeas | 0.077 | 0.043 | 0.448 |
| Rpim | 0.032 | 0.015 | 0.261 |
| Number of reflections | 33655 | 1803 | 1241 |
| <I/σ(I)> | 19.4 | ||
| Completeness [%] | 96.4 | 99.3 | 71.9 |
| Redundancy | 4.2 | 7.9 | 2.3 |
| CC(1/2) | 0.998 | 0.999 | 0.801 |
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 |
