5H0E
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NE3A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-02-16 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.91 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.056, 85.351, 129.090 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.301 - 2.100 |
| R-factor | 0.1878 |
| Rwork | 0.185 |
| R-free | 0.22550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vs3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.034 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.9_1690) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.140 |
| High resolution limit [Å] | 2.100 | 5.700 | 2.100 |
| Rmerge | 0.134 | 0.080 | 0.879 |
| Rmeas | 0.146 | 0.090 | 0.948 |
| Rpim | 0.056 | 0.039 | 0.351 |
| Total number of observations | 200282 | ||
| Number of reflections | 28668 | ||
| <I/σ(I)> | 7 | ||
| Completeness [%] | 99.8 | 97.7 | 100 |
| Redundancy | 7 | 5.4 | 7.2 |
| CC(1/2) | 0.992 | 0.714 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.22-0.25M ammonium formate, 12-22% PEG 3350 |
