4E49
Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-14 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.179, 41.502, 71.824 |
| Unit cell angles | 90.00, 104.02, 90.00 |
Refinement procedure
| Resolution | 40.920 - 1.450 |
| R-factor | 0.15983 |
| Rwork | 0.158 |
| R-free | 0.18518 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.321 |
| Data reduction software | APEX |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.920 | 1.488 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Number of reflections | 40954 | |
| Completeness [%] | 99.4 | 97.76 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | 3M ammonium sulfate, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
