5F79
Influenza PB2 bound to an azaindole inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-04-07 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9774 |
Spacegroup name | P 65 |
Unit cell lengths | 80.970, 80.970, 54.620 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.400 |
R-factor | 0.1694 |
Rwork | 0.168 |
R-free | 0.20260 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4nce |
RMSD bond length | 0.010 |
RMSD bond angle | 1.160 |
Data scaling software | Aimless (0.5.1) |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.090 | 43.090 | 2.440 |
High resolution limit [Å] | 2.260 | 5.980 | 2.260 |
Rmerge | 0.040 | 0.013 | 0.558 |
Rpim | 0.020 | 0.007 | 0.279 |
Total number of observations | 47689 | 2608 | 9818 |
Number of reflections | 9658 | ||
<I/σ(I)> | 25.9 | 72.9 | 3.2 |
Completeness [%] | 100.0 | 99.6 | 100 |
Redundancy | 4.9 | 4.8 | 5 |
CC(1/2) | 1.000 | 1.000 | 0.850 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 293 | 1 uL protein solution (2.8 mg/mL protein, 50 mM Tris, pH 8, 200 mM sodium chloride, 2 mM dithiothreitol, 1 mM anthraquinone-2,6-disulfonic acid disodium salt, 7.5 mM GTP) + 0.4 uL well solution (1.5 M sodium formate, 100 mM sodium citrate, pH 4.7, 10 mM dithiothreitol) suspended over 1 mL of well solution, crystals transferred to a soaking solution (3.25 M sodium formate, 100 mM sodium citrate, pH 4.7) containing 1 mM inhibitor, incubated approximately 15 hours at room temperature, and then transferred to a cryo-preservative solution (soaking solution with 25% v/v glycerol) prior to freezing in liquid nitrogen |