7AE2
Crystal structure of HEPN(H107A-Y109F) toxin in complex with MNT antitoxin
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) | 1.3862 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 72.709, 85.989, 100.105 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.053 - 2.000 |
| R-factor | 0.2019 |
| Rwork | 0.199 |
| R-free | 0.22660 |
| Structure solution method | SAD |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.437 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | SHELXDE |
| Refinement software | PHENIX (1.12-2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.521 | 55.521 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.035 | 0.458 | |
| Rmeas | 0.049 | 0.042 | 0.529 |
| Rpim | 0.019 | 0.018 | 0.206 |
| Total number of observations | 136995 | 4194 | 19955 |
| Number of reflections | 21539 | 750 | 3081 |
| <I/σ(I)> | 22.3 | 46.3 | 4.5 |
| Completeness [%] | 99.9 | 99.2 | 99.9 |
| Redundancy | 6.4 | 5.6 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | Crystallization buffer was 0,1 M MES-imidazole pH 6.5, 10% PEG 20K, 20% PEG550MME, 30 mM NaNO3, 30 mM Na2HPO4, 30 mM(NH4)2SO4 |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | Crystallization buffer was 0,1 M MES-imidazole pH 6.5, 10% PEG 20K, 20% PEG550MME, 30 mM NaNO3, 30 mM Na2HPO4, 30 mM(NH4)2SO4 |
