4YC8
C-Helix-Out Binding of Dasatinib Analog to c-Abl Kinase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-05 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 112.760, 127.100, 57.170 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.320 - 2.900 |
R-factor | 0.1989 |
Rwork | 0.196 |
R-free | 0.24000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2g1t |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.950 |
High resolution limit [Å] | 2.900 | 7.860 | 2.900 |
Rmerge | 0.100 | 0.038 | 0.517 |
Total number of observations | 134756 | ||
Number of reflections | 18959 | ||
<I/σ(I)> | 7.7 | ||
Completeness [%] | 99.9 | 99.2 | 99.8 |
Redundancy | 7.1 | 6.2 | 7.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES pH 6.5, 22% PEG 3350, 100 mM NaOAc |