8GMD
CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-05-16 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 75.090, 75.090, 315.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.210 - 2.200 |
| R-factor | 0.233 |
| Rwork | 0.232 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8gmc |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.086 | 0.522 |
| Number of reflections | 46886 | 4599 |
| <I/σ(I)> | 22.1 | 2.9 |
| Completeness [%] | 99.3 | 99.5 |
| Redundancy | 8.8 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 296 | 1.2M AmSO4, 0.1M tri-Na Citrate pH 6.0, 3% isopropanol, 296K |
