7AE6
Crystal structure of di-AMPylated HEPN(R102A) toxin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-05-17 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.443, 62.722, 84.356 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.178 - 1.650 |
R-factor | 0.1734 |
Rwork | 0.171 |
R-free | 0.20010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7ae2 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.882 |
Data reduction software | XDS |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP (6.0) |
Refinement software | PHENIX (1.12-2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 84.356 | 84.356 | 1.740 |
High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
Rmerge | 0.030 | 0.024 | 0.488 |
Rmeas | 0.038 | 0.030 | 0.637 |
Rpim | 0.018 | 0.015 | 0.314 |
Total number of observations | 4550 | 21052 | |
Number of reflections | 38600 | 1284 | 5625 |
<I/σ(I)> | 18.9 | 50 | 2.3 |
Completeness [%] | 98.6 | 94.4 | 99.8 |
Redundancy | 3.7 | 3.5 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Crystallization buffer was 21.25% Ethylene glycol, 15% glycerol |