6XE4
BTK Fluorocyclopropyl amide inhibitor, Compound 25
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2014-04-09 |
| Detector | RAYONIX MX225-HS |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 61 |
| Unit cell lengths | 108.280, 108.280, 42.202 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.284 - 1.600 |
| R-factor | 0.1589 |
| Rwork | 0.158 |
| R-free | 0.18040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Null |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.792 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16-3549-000) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.000 | 35.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
| Rmerge | 0.085 | 0.041 | 0.802 |
| Rmeas | 0.091 | 0.043 | 0.876 |
| Rpim | 0.032 | 0.016 | 0.346 |
| Total number of observations | 281402 | ||
| Number of reflections | 37127 | 1965 | 1758 |
| <I/σ(I)> | 7.7 | ||
| Completeness [%] | 98.8 | 99.8 | 93.9 |
| Redundancy | 7.6 | 7.8 | 6 |
| CC(1/2) | 0.998 | 0.541 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 291 | PEG 10000, Li2SO4, pH 7.0 |
