5LMD
The crystal structure of hCA II in complex with a benzoxaborole inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-27 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.427, 41.493, 72.149 |
| Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.700 |
| Rwork | 0.166 |
| R-free | 0.20090 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.649 |
| Data reduction software | d*TREK |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
| Rmerge | 0.081 | 0.036 | 0.333 |
| Number of reflections | 25797 | ||
| <I/σ(I)> | 9.7 | ||
| Completeness [%] | 95.4 | 99 | 70.9 |
| Redundancy | 7.2 | 8.2 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.7 | 293 | 1.4 M Sodium Citrate 0.1 M Tris-HCl |
