5WF3
Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 9k (SRI-30023)
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 | 2016-04-20 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.000 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 90.679, 90.679, 133.752 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.060 - 2.251 |
R-factor | 0.2049 |
Rwork | 0.204 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.587 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.330 |
High resolution limit [Å] | 2.250 | 4.850 | 2.250 |
Rmerge | 0.130 | 0.081 | 0.736 |
Rmeas | 0.136 | 0.085 | 0.809 |
Rpim | 0.042 | 0.026 | 0.323 |
Total number of observations | 127674 | ||
Number of reflections | 13414 | ||
<I/σ(I)> | 9.5 | ||
Completeness [%] | 98.6 | 99.3 | 88.2 |
Redundancy | 9.5 | 10.3 | 4.9 |
CC(1/2) | 0.995 | 0.841 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.4 | 291 | 1 M Ammonium sulfate, 0.1 M CAPSO pH 9.4, 50 mM MnCl2, 50 mM MgCl2 |