6U3U
Crystal Structure of Shiga Toxin 2K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9793 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.178, 157.022, 107.407 |
Unit cell angles | 90.00, 94.61, 90.00 |
Refinement procedure
Resolution | 52.076 - 2.287 |
R-factor | 0.1974 |
Rwork | 0.197 |
R-free | 0.22450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1r4p |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 107.059 | 107.059 | 2.177 |
High resolution limit [Å] | 2.039 | 6.008 | 2.039 |
Rmerge | 0.043 | 0.032 | 0.661 |
Rmeas | 0.050 | 0.038 | 0.777 |
Rpim | 0.027 | 0.020 | 0.405 |
Total number of observations | 328715 | 16312 | 17084 |
Number of reflections | 94159 | 4707 | 4709 |
<I/σ(I)> | 13 | 30.2 | 1.6 |
Completeness [%] | 93.6 | 98.4 | 64.4 |
Redundancy | 3.5 | 3.5 | 3.6 |
CC(1/2) | 0.998 | 0.997 | 0.660 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1M HEPES, pH 7.5, 10% w/v PEG 8000, 15% Ethylene glycol |