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 |