3BL1
Carbonic anhydrase inhibitors. Sulfonamide diuretics revisited old leads for new applications
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-11-16 |
Detector | OXFORD SAPPHIRE CCD |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.050, 41.320, 72.250 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.100 |
R-factor | 0.22824 |
Rwork | 0.224 |
R-free | 0.29943 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.876 |
Data reduction software | CrysalisPro (Oxford Diffraction2006) |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 12582 | |
Completeness [%] | 98.7 | 99.3 |
Redundancy | 2 |
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 |