7BTT
A X-ray cocrystal structure of XMU-MP-5 bound to the ALK kinase domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97775 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.525, 57.441, 105.404 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.290 - 1.860 |
R-factor | 0.1879 |
Rwork | 0.187 |
R-free | 0.20910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l9p |
RMSD bond length | 0.007 |
RMSD bond angle | 0.938 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.900 |
High resolution limit [Å] | 1.860 | 1.860 |
Number of reflections | 26903 | 1760 |
<I/σ(I)> | 10.8 | |
Completeness [%] | 99.4 | |
Redundancy | 4.1 | |
CC(1/2) | 0.981 | 0.693 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 0.2 M Sodium chloride, 25% w/v Polyethylene glycol 3,350, 0.1 M Tris pH 8.5 |