2XHL
Structure of a functional derivative of Clostridium botulinum neurotoxin type B
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-01-20 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 66.890, 149.100, 113.490 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 113.490 - 2.800 |
R-factor | 0.24213 |
Rwork | 0.240 |
R-free | 0.28231 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1epw |
RMSD bond length | 0.006 |
RMSD bond angle | 0.855 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.640 | 2.950 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.120 | 0.510 |
Number of reflections | 28644 | |
<I/σ(I)> | 10.3 | 3.5 |
Completeness [%] | 99.8 | 100 |
Redundancy | 5.8 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.2 | 15% PEG3350, 0.1M BIS-TRIS-PROPANE PH 6.5, 0.2M SODIUM SULPHATE |