5VCX
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (UNTREATED) IN COMPLEX WITH SARACATINIB
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.480, 69.430, 86.530 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.814 - 2.700 |
Rwork | 0.201 |
R-free | 0.24360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vcv |
RMSD bond length | 0.007 |
RMSD bond angle | 1.162 |
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] | 43.814 | 43.814 | 2.770 |
High resolution limit [Å] | 2.700 | 12.080 | 2.700 |
Rmerge | 0.047 | 0.016 | 0.328 |
Rmeas | 0.052 | 0.018 | 0.361 |
Number of reflections | 9718 | 125 | 712 |
<I/σ(I)> | 27.81 | 73.5 | 4.84 |
Completeness [%] | 99.2 | 91.9 | 99.9 |
Redundancy | 5.655 | 4.728 | 5.767 |
CC(1/2) | 0.999 | 1.000 | 0.938 |
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 SARACATINIB |