5UMC
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 | 42.485, 41.498, 72.280 |
Unit cell angles | 90.00, 104.42, 90.00 |
Refinement procedure
Resolution | 41.500 - 2.150 |
R-factor | 0.19944 |
Rwork | 0.196 |
R-free | 0.26112 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4cq0 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.658 |
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] | 41.500 | 2.210 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.225 | 0.793 |
Rpim | 0.112 | 0.396 |
Number of reflections | 13493 | 1034 |
<I/σ(I)> | 5.7 | 2 |
Completeness [%] | 99.3 | 92.4 |
Redundancy | 5 | 4.8 |
CC(1/2) | 0.978 | 0.755 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 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 collected. |