4HEV
Clostridium Botulinum Serotype A Light Chain Inhibited By Adamantane Hydroxamate
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 | 2008-08-18 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.9500 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 73.601, 67.632, 99.408 |
Unit cell angles | 90.00, 106.13, 90.00 |
Refinement procedure
Resolution | 40.469 - 2.500 |
R-factor | 0.2044 |
Rwork | 0.202 |
R-free | 0.24770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bon |
RMSD bond length | 0.002 |
RMSD bond angle | 0.549 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.470 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.069 | 0.463 |
Number of reflections | 31857 | |
<I/σ(I)> | 19.1 | 3.2 |
Completeness [%] | 97.7 | 92.7 |
Redundancy | 3.5 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 10-12mg/ml enzyme in 50mM NaPO4, 2mM EDTA, pH 6.5; and 10-15% polyethylene glycol (PEG) 2,000 monomethyl ester, 0.2-0.3M K2HPO4, 0.1M D,L-malic acid, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |