5EGA
2009 H1N1 PA endonuclease domain in complex with an N-acylhydrazone inhibitor
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 | CCD |
| Collection date | 2015-06-14 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 0.97121 |
| Spacegroup name | P 64 2 2 |
| Unit cell lengths | 73.989, 73.989, 128.546 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.150 |
| R-factor | 0.2071 |
| Rwork | 0.205 |
| R-free | 0.23420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5des |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.415 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.230 |
| High resolution limit [Å] | 2.150 | 4.630 | 2.150 |
| Rmerge | 0.070 | 0.040 | 0.930 |
| Rmeas | 0.073 | 0.041 | 0.962 |
| Rpim | 0.018 | 0.010 | 0.241 |
| Total number of observations | 198693 | ||
| Number of reflections | 11896 | ||
| <I/σ(I)> | 11.8 | ||
| Completeness [%] | 99.4 | 95.7 | 99.7 |
| Redundancy | 16.7 | 14.9 | 15 |
| CC(1/2) | 0.999 | 0.863 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.2 M magnesium chloride, 2 mM manganese chloride, 0.1 M Tris, pH 8.5, 30% w/v PEG4000 |
