4X2G
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 | 42.220, 77.680, 90.160 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.110 - 1.510 |
R-factor | 0.1658 |
Rwork | 0.165 |
R-free | 0.18530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in-house model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | BUSTER (BUSTER 2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 22.110 | 1.600 |
High resolution limit [Å] | 1.510 | 1.510 |
Rmerge | 0.032 | 0.094 |
Number of reflections | 46334 | |
<I/σ(I)> | 30.4 | 12.5 |
Completeness [%] | 97.4 | 92.8 |
Redundancy | 7.2 | 7.1 |
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 |