3V5Q
Discovery of a selective TRK Inhibitor with efficacy in rodent cancer tumor models
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2006-07-27 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 32 |
| Unit cell lengths | 65.580, 65.580, 177.252 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.945 - 2.200 |
| R-factor | 0.2144 |
| Rwork | 0.212 |
| R-free | 0.26350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.368 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.270 |
| High resolution limit [Å] | 2.190 | 4.720 | 2.190 |
| Rmerge | 0.076 | 0.054 | 0.436 |
| Number of reflections | 37248 | ||
| <I/σ(I)> | 10.5 | ||
| Completeness [%] | 84.5 | 87.4 | 66.1 |
| Redundancy | 1.6 | 1.8 | 1.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 293 | 2.5 M NaCl, 0.1 M Na/K phosphate, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
