4X2F
Selection of fragments for kinase inhibitor design: decoration is key
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2007-12-13 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.250, 77.530, 89.850 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.820 - 1.490 |
R-factor | 0.1646 |
Rwork | 0.163 |
R-free | 0.19110 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 0.990 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 17.200 |
High resolution limit [Å] | 1.490 |
Number of reflections | 48030 |
<I/σ(I)> | 19.8 |
Completeness [%] | 98.5 |
Redundancy | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M Tris-HCl, 240 mM Li2SO4, 24% PEG 4000, pH 7.5 |