2GQG
X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-07-30 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.10000 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 105.192, 105.192, 111.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.400 |
Rwork | 0.208 |
R-free | 0.27300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.400 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
Rmerge | 0.127 | 0.052 | 0.509 |
Number of reflections | 25102 | 2728 | 2455 |
<I/σ(I)> | 7 | ||
Completeness [%] | 100.0 | ||
Redundancy | 7.5 | 7.1 | 7.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 22% w/v PEG3350, 0.2 M MgSO4, 0.1 M MES buffer, pH 6.5, vapor diffusion, hanging drop, temperature 293K |