6N9P
Discovery of affinity-based probes for Btk occupancy assay
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-09 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 72.020, 104.412, 38.018 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.230 |
| R-factor | 0.1802 |
| Rwork | 0.177 |
| R-free | 0.24000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.085 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.310 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmerge | 0.132 | 0.237 |
| Total number of observations | 59975 | |
| Number of reflections | 14456 | 1531 |
| <I/σ(I)> | 10.19 | 3.93 |
| Completeness [%] | 99.3 | 98.2 |
| Redundancy | 4.1 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 294 | 20% PEG 3350, 0.1 M Bis Tris Propane pH 7.5, 0.2 M Sodium acetate trihydrate |
