7N18
Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by a Chiral Hydroxamic Acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12B |
Synchrotron site | NSLS |
Beamline | X12B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-02 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 72.990, 67.292, 97.487 |
Unit cell angles | 90.00, 105.15, 90.00 |
Refinement procedure
Resolution | 31.910 - 2.030 |
R-factor | 0.1591 |
Rwork | 0.158 |
R-free | 0.19620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2imc |
RMSD bond length | 0.011 |
RMSD bond angle | 1.054 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.097 |
High resolution limit [Å] | 2.020 | 2.030 |
Rmerge | 0.109 | 0.511 |
Rmeas | 0.129 | 0.601 |
Rpim | 0.068 | 0.315 |
Number of reflections | 95351 | 4629 |
<I/σ(I)> | 10.8 | 4.41 |
Completeness [%] | 96.7 | 78.3 |
Redundancy | 3.6 | 3.6 |
CC(1/2) | 0.988 | 0.663 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 10-15% polyethylene glycol [PEG] 2,000 monomethyl ester, 0.2-0.3 M K2HPO4, 0.1 M D,L-malic acid pH 7.0 |