3QIY
Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-1
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 | 2010-05-25 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 59.075, 190.594, 42.721 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.620 - 2.300 |
R-factor | 0.228 |
Rwork | 0.226 |
R-free | 0.26320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dda |
RMSD bond length | 0.010 |
RMSD bond angle | 1.090 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.000 | 45.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.096 | 0.069 | 0.328 |
Number of reflections | 20556 | ||
<I/σ(I)> | 21.9 | ||
Completeness [%] | 91.6 | 95 | 80.7 |
Redundancy | 13.4 | 15.7 | 10.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 293 | 13% PEG6000, 100 mM MES, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K |