7Q7W
JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.100, 100.640, 67.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.320 - 1.850 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | apo |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 68.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmeas | 0.138 | 0.921 |
| Number of reflections | 27392 | 1344 |
| <I/σ(I)> | 9.4 | 2.3 |
| Completeness [%] | 99.8 | 99.2 |
| Redundancy | 6.6 | 6.8 |
| CC(1/2) | 0.997 | 0.416 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 1.46-1.60 M trisodium citrate (untitrated) |
