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 | 41.390, 42.140, 72.260 |
Unit cell angles | 90.00, 104.29, 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 |