5VCV
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-09 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.130, 68.630, 75.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.560 - 1.920 |
R-factor | 0.1574 |
Rwork | 0.155 |
R-free | 0.19680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3p1a |
RMSD bond length | 0.012 |
RMSD bond angle | 1.287 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.560 | 19.560 | 1.970 |
High resolution limit [Å] | 1.920 | 8.590 | 1.920 |
Rmerge | 0.053 | 0.021 | 0.296 |
Rmeas | 0.058 | 0.024 | 0.341 |
Number of reflections | 22471 | 275 | 1609 |
<I/σ(I)> | 27.99 | 81.84 | 5.11 |
Completeness [%] | 98.2 | 89.3 | 96.8 |
Redundancy | 6.7 | 5.847 | 4.136 |
CC(1/2) | 0.999 | 0.999 | 0.912 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 6.9 MG/ML MYT1, 25 mM HEPES, 100 MM SODIUM CHLORIDE, 0.5 mM DTT, 0.1 M CALCIUM CHLORIDE, 0.05 M TRIS pH 8.5, 10 % PEG 4000, 1 mM Dasatinib |