7D6R
Crystal structure of the Stx2a complexed with MMA betaAla peptide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site | Photon Factory |
Beamline | BL-17A |
Temperature [K] | 95 |
Detector technology | PIXEL |
Collection date | 2015-12-11 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 61 |
Unit cell lengths | 146.489, 146.489, 60.162 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 73.240 - 1.600 |
R-factor | 0.1756 |
Rwork | 0.174 |
R-free | 0.19730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1r4p |
RMSD bond length | 0.006 |
RMSD bond angle | 0.770 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 73.250 | 1.690 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.058 | 0.429 |
Number of reflections | 97151 | 14626 |
<I/σ(I)> | 21.48 | 6.37 |
Completeness [%] | 100.0 | |
Redundancy | 9.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 4 M sodium formate, 100 mM MES pH 6.5, 50 mM 3-(1-Pyridinio)-1-propanesulfonate (PPS) |