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 |