6BL8
Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-02-08 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.97969 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 105.840, 131.050, 57.020 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.780 - 2.500 |
| R-factor | 0.177 |
| Rwork | 0.175 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | autoPROC |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.780 | |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 28182 | |
| <I/σ(I)> | 6.8 | |
| Completeness [%] | 96.9 | |
| Redundancy | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 295 | 100 mM sodium citrate, pH 5.6, 1850 mM ammonium sulfate, 140 mM potassium sodium tartrate |
