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) |