6NYV
Structure of spastin AAA domain in complex with a quinazoline-based inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-08-02 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97933 |
Spacegroup name | P 65 |
Unit cell lengths | 79.158, 79.158, 97.076 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.614 - 2.425 |
R-factor | 0.203 |
Rwork | 0.199 |
R-free | 0.24020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3b9p |
RMSD bond length | 0.004 |
RMSD bond angle | 0.872 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.460 |
High resolution limit [Å] | 2.420 | 2.420 |
Rmerge | 0.069 | 0.656 |
Rmeas | 0.071 | 0.673 |
Rpim | 0.016 | 0.151 |
Number of reflections | 13136 | 666 |
<I/σ(I)> | 8.1 | 4 |
Completeness [%] | 99.9 | 100 |
Redundancy | 19.5 | 19.4 |
CC(1/2) | 0.995 | 0.947 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M Na-acetate pH 5-6.5, 2% PEG-4000, 15% MPD |