4E4A
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 | 2011-05-02 |
Detector | BRUKER SMART 6000 |
Wavelength(s) | 1.54184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.058, 41.530, 71.927 |
Unit cell angles | 90.00, 104.21, 90.00 |
Refinement procedure
Resolution | 40.770 - 1.450 |
R-factor | 0.1869 |
Rwork | 0.185 |
R-free | 0.22096 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.027 |
RMSD bond angle | 2.307 |
Data reduction software | APEX |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.770 | 1.488 |
High resolution limit [Å] | 1.450 | 1.450 |
Number of reflections | 40579 | |
Completeness [%] | 99.5 | 98.77 |
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 |