6P3D
The co-crystal structure of BRAF(V600E) with ponatinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-07 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.03324 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 118.839, 118.839, 51.530 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 84.030 - 2.110 |
R-factor | 0.188 |
Rwork | 0.185 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.963 |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.7.17) |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 118.839 | 2.220 |
High resolution limit [Å] | 2.105 | 2.110 |
Rmerge | 0.403 | |
Number of reflections | 21866 | 3097 |
<I/σ(I)> | 13.6 | 1.9 |
Completeness [%] | 99.5 | 98.4 |
Redundancy | 8.1 | 8.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 2 M AMMONIUM SULFATE, 5% (V/V) 2 -PROPANOL, PH 7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K |