5K7K
Design and Optimization of Biaryl Ether Aryl Sulfonamides as Selective Inhibitors of NaV1.7: Discovery of Clinical Candidate PF-05089771
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 293 |
Detector technology | CCD |
Collection date | 2008-01-22 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | H 3 |
Unit cell lengths | 91.690, 91.690, 169.880 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 17.330 - 2.300 |
R-factor | 0.22681 |
Rwork | 0.224 |
R-free | 0.27194 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1r9o |
RMSD bond length | 0.016 |
RMSD bond angle | 2.049 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 17.000 | 2.359 |
High resolution limit [Å] | 2.300 | 2.300 |
Number of reflections | 22151 | |
<I/σ(I)> | 3 | |
Completeness [%] | 98.6 | 99.89 |
Redundancy | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8.5 | 293 | 100mM Hepes at 8.5 with 2% Peg 4K. crystallizer Alec Tucker Cryoprotectand 40% peg 4K |