7RJ8
CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-11-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 74.570, 74.570, 316.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.280 - 2.590 |
R-factor | 0.1871 |
Rwork | 0.185 |
R-free | 0.22180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | In house model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.240 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.5) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.280 | 3.180 |
High resolution limit [Å] | 2.590 | 2.590 |
Rmerge | 0.094 | 0.321 |
Rmeas | 0.101 | |
Rpim | 0.029 | |
Total number of observations | 365751 | |
Number of reflections | 29229 | 12983 |
<I/σ(I)> | 19 | 7.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 12.5 | 13 |
CC(1/2) | 0.998 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 0.9 M ammonium sulfate, 0.14 M sodium chloride, 0.1 M Bis-Tris pH 5.5, and 1% PEG 3350 |