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 |
