6YVY
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
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 | 2017-04-05 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.99977 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.974, 75.856, 172.640 |
Unit cell angles | 90.00, 102.66, 90.00 |
Refinement procedure
Resolution | 56.490 - 1.918 |
R-factor | 0.2151 |
Rwork | 0.214 |
R-free | 0.23530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4gu6 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.910 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7 (19-MAR-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.490 | 1.978 |
High resolution limit [Å] | 1.918 | 1.918 |
Rmeas | 0.080 | 0.872 |
Rpim | 0.035 | 0.366 |
Number of reflections | 88953 | 4447 |
<I/σ(I)> | 11.9 | 1.7 |
Completeness [%] | 85.6 | |
Redundancy | 4.9 | 5.1 |
CC(1/2) | 0.997 | 0.730 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294 | 15% PEG 3350 |