5I8A
TrkA with (6~{R})-3-methylsulfanyl-6-phenyl-1-(1~{H}-pyrazol-3-yl)-6,7-dihydro-5~{H}-thieno[3,4-c]pyridin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2008-08-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 64 |
| Unit cell lengths | 75.884, 75.884, 112.712 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 21.300 - 2.330 |
| R-factor | 0.1796 |
| Rwork | 0.178 |
| R-free | 0.20940 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | BUSTER |
| Refinement software | BUSTER-TNT (2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 21.300 | 112.712 | 2.460 |
| High resolution limit [Å] | 2.330 | 7.380 | 2.330 |
| Rmerge | 0.038 | 0.492 | |
| Number of reflections | 15714 | ||
| <I/σ(I)> | 19.7 | 15 | 1.5 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 10.3 | 9.9 | 10.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.1M Bis-Tris pH 6.5, 2.3M Ammonium Acetate |
