3OCT
Crystal structure of bruton's tyrosine kinase mutant V555R in complex with dasatinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.101, 42.944, 64.542 |
| Unit cell angles | 90.00, 112.58, 90.00 |
Refinement procedure
| Resolution | 59.550 - 1.950 |
| R-factor | 0.199 |
| Rwork | 0.196 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ocs |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.543 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.550 | 1.820 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.077 | 0.364 |
| Number of reflections | 22490 | |
| <I/σ(I)> | 10.6 | |
| Completeness [%] | 81.5 | 51 |
| Redundancy | 3.2 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.4 | 289 | 100 MM MES, PH 5.4, 20% PEG 3500, 200 MM NACL, 3% POLYPROPYLENE GLYCOL P 400, VAPOR DIFFUSION, TEMPERATURE 289K, VAPOR DIFFUSION, SITTING DROP |
