4GU6
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide
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 | 2010-04-30 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.378, 55.698, 192.881 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.000 - 1.950 |
| R-factor | 0.1708 |
| Rwork | 0.170 |
| R-free | 0.19440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pxk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.980 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 2.080 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.089 | 0.508 |
| Number of reflections | 42948 | |
| <I/σ(I)> | 19.6 | 5.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13 | 13.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.6 | 293 | 0.1 M tris, 16% PEG 3350, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
