8DIP
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023030
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 89.316, 89.316, 134.121 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.980 - 2.500 |
| R-factor | 0.2299 |
| Rwork | 0.228 |
| R-free | 0.27030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vpt |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.642 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.340 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.684 | |
| Rpim | 0.025 | 0.373 |
| Number of reflections | 9604 | 1081 |
| <I/σ(I)> | 13.1 | 1.9 |
| Completeness [%] | 99.2 | 99.9 |
| Redundancy | 4 | 4.1 |
| CC(1/2) | 0.999 | 0.845 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M HEPES PH 7.8, 1 M AMMONIUM SULFATE, 10 MM MNCL2, 10 MM MGCL2, 0.5% PVP K15 |
