6CEH
Design, Synthesis, X-ray and Biological Activities of Selenides Bearing the Benzenesulfonamide Moiety as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology
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 | 2017-07-06 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.953700 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.452, 41.485, 72.455 |
| Unit cell angles | 90.00, 104.49, 90.00 |
Refinement procedure
| Resolution | 41.500 - 1.430 |
| R-factor | 0.155 |
| Rwork | 0.152 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4cq0 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.916 |
| 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 | 1.460 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.092 | 0.590 |
| Number of reflections | 45001 | |
| <I/σ(I)> | 17.1 | 3.3 |
| Completeness [%] | 99.3 | 95.9 |
| Redundancy | 7.1 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 281 | 200 nL 7 mg/mL protein + 200 nL reservoir solution (2.9 M ammonium sulfate, 100 mM Tris buffer, pH 8.3), equilibriated at 281K |
