5VCZ
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Bosutinib isomer
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 | 2016-10-19 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.630, 54.970, 113.530 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.032 - 1.500 |
Rwork | 0.148 |
R-free | 0.18140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcv |
RMSD bond length | 0.016 |
RMSD bond angle | 1.611 |
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] | 36.032 | 36.032 | 1.540 |
High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
Rmerge | 0.047 | 0.033 | 0.310 |
Rmeas | 0.053 | 0.038 | 0.349 |
Number of reflections | 46601 | 598 | 3268 |
<I/σ(I)> | 21.27 | 37.67 | 5.72 |
Completeness [%] | 98.0 | 97.1 | 95 |
Redundancy | 5.25 | 4.398 | 4.879 |
CC(1/2) | 0.999 | 0.998 | 0.915 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 14 MG/ML MYT1, 50 mM HEPES PH 7.5, 0.5 mM DTT, 0.05 M POTASSIUM CHLORIDE, 17.5 (V/V) % pentaerythritol propoxylate (5/4 PO/OH), 1.5 mM osutinib isomer |