5ULN
Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography
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) | 1.00800 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.489, 41.563, 72.203 |
Unit cell angles | 90.00, 104.48, 90.00 |
Refinement procedure
Resolution | 41.600 - 1.350 |
R-factor | 0.10738 |
Rwork | 0.106 |
R-free | 0.14261 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4cq0 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.783 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.600 | 1.370 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.042 | 0.284 |
Rpim | 0.017 | 0.124 |
Number of reflections | 50449 | 1628 |
<I/σ(I)> | 31.3 | 6.3 |
Completeness [%] | 94.0 | 61.5 |
Redundancy | 7.3 | 6.1 |
CC(1/2) | 1.000 | 0.948 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 281 | concentrated CA II at ~10 mg/mL was set up in SD-2 plates (Molecular Dimensions) with the following ratio of protein plus reservoir plus seeds: 250 nL + 225 nL + 25 nL. The plate was incubated at 8 C and the reservoir condition consisted of 2.9 M ammonium sulfate with 0.1 M Tris buffer at pH 8.3. Dry compound was added to the crystallization drop after crystals had formed and several days before data were c ollected. |