3QIZ
Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 193 |
Detector technology | CCD |
Collection date | 2009-06-13 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 59.230, 190.654, 42.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.133 - 2.000 |
R-factor | 0.1899 |
Rwork | 0.188 |
R-free | 0.22280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dda |
RMSD bond length | 0.010 |
RMSD bond angle | 1.268 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.000 | 45.000 | 2.070 |
High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
Rmerge | 0.088 | 0.063 | 0.488 |
Number of reflections | 30442 | ||
<I/σ(I)> | 9.5 | ||
Completeness [%] | 90.8 | 98.8 | 79.7 |
Redundancy | 6.8 | 7.1 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 15% PEG6000, 5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K |