6D1L
Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects
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 210 |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.327, 41.341, 72.080 |
| Unit cell angles | 90.00, 104.43, 90.00 |
Refinement procedure
| Resolution | 69.800 - 1.400 |
| R-factor | 0.16235 |
| Rwork | 0.161 |
| R-free | 0.18077 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4cq0 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.431 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.800 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.177 | 1.231 |
| Rpim | 0.048 | 0.395 |
| Number of reflections | 47834 | 2373 |
| <I/σ(I)> | 11.8 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 14.5 | 10.5 |
| CC(1/2) | 0.998 | 0.723 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.6 | 281 | 200 nL 7 mg/mL protein + 200 nL reservoir (2.8 M ammonium sulfate, 100 mM Tris, pH 8.6) |
