4X3J
Selection of fragments for kinase inhibitor design: decoration is key
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2004-03-01 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 62.456, 62.456, 178.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.460 - 2.500 |
R-factor | 0.2565 |
Rwork | 0.255 |
R-free | 0.29330 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 36.000 |
High resolution limit [Å] | 2.500 |
Number of reflections | 12936 |
<I/σ(I)> | 12.2 |
Completeness [%] | 99.2 |
Redundancy | 13.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.1 M Tris/HCl pH 7.0 0.05 M NaCl 0.03 M Lithiumsulfat |