3GEN
The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-D |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-02-01 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 72.497, 104.306, 38.039 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.930 - 1.600 |
| R-factor | 0.1946 |
| Rwork | 0.193 |
| R-free | 0.23168 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1k2p |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.145 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.500 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.080 | 0.363 |
| Number of reflections | 38206 | |
| Completeness [%] | 98.1 | 98.5 |
| Redundancy | 3.8 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 30% Peg MME 5000,0.2M Ammonium Sulfate, 0.1M MES pH 6.5 , VAPOR DIFFUSION, SITTING DROP, temperature 277.0K |
