3KI4
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-P
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-01-23 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97934 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.525, 64.685, 84.226 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.030 - 1.650 |
R-factor | 0.169 |
Rwork | 0.167 |
R-free | 0.20200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2q6m |
RMSD bond length | 0.015 |
RMSD bond angle | 1.407 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.710 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.100 | 0.296 |
Number of reflections | 22167 | |
<I/σ(I)> | 8.7 | 3.5 |
Completeness [%] | 92.3 | 65.4 |
Redundancy | 6.1 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 5% PEG-8000, 0.02 M KH2PO4, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K |