5W44
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 7a (SRI-29770)
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 | 2015-07-16 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 64 2 2 |
| Unit cell lengths | 74.111, 74.111, 127.845 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.591 - 2.100 |
| R-factor | 0.1947 |
| Rwork | 0.193 |
| R-free | 0.22380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5des |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.625 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
| Rmerge | 0.094 | 0.050 | 0.624 |
| Rmeas | 0.097 | 0.052 | 0.650 |
| Rpim | 0.024 | 0.013 | 0.178 |
| Total number of observations | 210115 | ||
| Number of reflections | 12718 | 1438 | 1212 |
| <I/σ(I)> | 7.2 | ||
| Completeness [%] | 99.7 | 99.9 | 97.6 |
| Redundancy | 16.5 | 15.6 | 11.6 |
| CC(1/2) | 0.999 | 0.927 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.1 M Tris pH 8.5, 30% PEG 4000, 0.2 M MgCl2, 2 mM MnCl2 |
