7SKK
pertussis toxin in complex with ADPR and Nicotinamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-12 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95370 |
Spacegroup name | P 1 |
Unit cell lengths | 34.540, 68.140, 71.730 |
Unit cell angles | 91.10, 90.20, 91.28 |
Refinement procedure
Resolution | 31.480 - 1.650 |
R-factor | 0.165987919298 |
Rwork | 0.164 |
R-free | 0.19790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1prt |
RMSD bond length | 0.016 |
RMSD bond angle | 1.412 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.000 | 1.740 |
High resolution limit [Å] | 1.650 | 1.650 |
Rpim | 0.071 | 0.100 |
Number of reflections | 69920 | 6053 |
<I/σ(I)> | 8.9 | 3.9 |
Completeness [%] | 88.9 | 52.7 |
Redundancy | 3.9 | |
CC(1/2) | 0.979 | 0.961 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 0.5M (NH4)2SO4 and 0.1M HEPES pH 7 |