5BPY
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-08-27 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.110, 45.170, 99.200 |
| Unit cell angles | 90.00, 93.91, 90.00 |
Refinement procedure
| Resolution | 33.360 - 2.310 |
| R-factor | 0.2154 |
| Rwork | 0.214 |
| R-free | 0.24230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 4.950 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.068 | 0.037 |
| Number of reflections | 25301 | |
| <I/σ(I)> | 17.7 | 34.8 |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 3.7 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 25% MEPEG5K, pH 8.0, 298K, Vapor Diffusion, Hanging Drop |
