3F4X
Carbonic anhydrase inhibitors. Comparison of chlorthalidone and indapamide X-ray crystal structures in adducts with isozyme II: when three water molecules make the difference
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | OXFORD DIFFRACTION ENHANCED ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-02-20 |
| Detector | OXFORD SAPPHIRE CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.400, 42.100, 72.260 |
| Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.20175 |
| Rwork | 0.199 |
| R-free | 0.25203 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.400 |
| Data reduction software | CrysalisPro (Oxford Diffraction2006) |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 19134 | |
| <I/σ(I)> | 9.6 | 2.03 |
| Completeness [%] | 98.0 | 97.6 |
| Redundancy | 5.1 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 277 | Tris.HCl pH 7.7-7.8, sodium 4-(hydroxymercury)benzoate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
