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 |
