5TFX
New method for synthesis of benzoxazole amide inhibitors of carbonic anhydrase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-06-07 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.008 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.583, 41.549, 72.298 |
Unit cell angles | 90.00, 104.58, 90.00 |
Refinement procedure
Resolution | 41.600 - 1.500 |
R-factor | 0.18944 |
Rwork | 0.187 |
R-free | 0.24619 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5flo |
RMSD bond length | 0.016 |
RMSD bond angle | 1.861 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.600 | 1.520 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.100 | 0.688 |
Number of reflections | 38190 | |
<I/σ(I)> | 13.8 | 2 |
Completeness [%] | 96.4 | 66.2 |
Redundancy | 7.1 | 5.3 |
CC(1/2) | 0.998 | 0.668 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 281 | 2.7 M ammonium sulfate, 100 mM Tris pH 8.3 with protein at 7 mg/mL |