5VCW
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Pelitinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-25 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.510, 112.900, 72.710 |
Unit cell angles | 90.00, 109.27, 90.00 |
Refinement procedure
Resolution | 36.425 - 2.250 |
Rwork | 0.196 |
R-free | 0.24570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcv |
RMSD bond length | 0.010 |
RMSD bond angle | 1.235 |
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] | 36.425 | 36.425 | 2.310 |
High resolution limit [Å] | 2.250 | 10.060 | 2.250 |
Rmerge | 0.076 | 0.075 | 0.302 |
Rmeas | 0.091 | 0.090 | 0.357 |
Number of reflections | 36183 | 396 | 2679 |
<I/σ(I)> | 10.29 | 16.89 | 3.85 |
Completeness [%] | 98.9 | 92.7 | 99.4 |
Redundancy | 3.426 | 3.235 | 3.425 |
CC(1/2) | 0.992 | 0.989 | 0.950 |
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, 0.05 M MES pH 6.5, 0.8 M Magnesium sulfate, 2 mM Pelitinib |