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