3FII
Crystal structure of Clostridium botulinum neurotoxin serotype F catalytic domain with an inhibitor (inh2)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-07-15 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.08 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.592, 70.353, 113.929 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.760 - 2.170 |
R-factor | 0.246 |
Rwork | 0.246 |
R-free | 0.29000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2a8a |
RMSD bond length | 0.008 |
RMSD bond angle | 1.400 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.760 | 2.250 |
High resolution limit [Å] | 2.170 | 2.170 |
Rmerge | 0.090 | 0.500 |
Number of reflections | 22547 | |
<I/σ(I)> | 8.1 | |
Completeness [%] | 92.5 | 76.7 |
Redundancy | 9.2 | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.1M Bis-tris, 25% PEG 3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |