4G0C
Neutron structure of acetazolamide-bound human carbonic anhydrase II reveal molecular details of drug binding.
Experimental procedure
| Experimental method | LAUE |
| Source type | NUCLEAR REACTOR |
| Source details | OTHER |
| Temperature [K] | 293 |
| Detector technology | PCS |
| Collection date | 2011-08-03 |
| Detector | 3He position sensitive detector |
| Wavelength(s) | 0.7 - 6.5 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.840, 41.760, 72.940 |
| Unit cell angles | 90.00, 104.31, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| Rwork | 0.267 |
| R-free | 0.28300 |
| Structure solution method | MIR |
| Starting model (for MR) | 3tmj |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.380 |
| Data reduction software | d*TREK |
| Data scaling software | SCALA |
| Phasing software | nCNS |
| Refinement software | nCNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.323 | |
| Number of reflections | 14497 | |
| <I/σ(I)> | 3.9 | |
| Completeness [%] | 84.7 | 71.6 |
| Redundancy | 3.2 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 1.3 M sodium citrate, 100 mM Tris, 1mM acetazolamide dissolved in DMSO (final), pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
