5ZZ4
Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-07-12 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 71.265, 41.155, 587.937 |
| Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
| Resolution | 48.990 - 2.900 |
| R-factor | 0.2269 |
| Rwork | 0.222 |
| R-free | 0.31650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3gen |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.960 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.950 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.112 | 0.250 |
| Number of reflections | 38992 | |
| <I/σ(I)> | 5.4 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M imidazole(pH7.0), 0.1 M Potassium thiocyanate, 30% w/v PEG MME 2000, 4% Polypropylene glycol P 400 |
