4YD0

Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole 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	2011-01-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 65
Unit cell lengths	80.789, 80.789, 54.256
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.290 - 2.620
R-factor	0.1644
Rwork	0.162
R-free	0.21640
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.200
Data reduction software	PROCESS
Data scaling software	PROCESS
Phasing software	BUSTER-TNT
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.293	25.293	2.625
High resolution limit [Å]	2.616	11.729	2.616
Rmerge	0.042	0.017	0.374
Total number of observations	28650	240	228
Number of reflections	6117
<I/σ(I)>	26.7
Completeness [%]	98.8	97	89.9
Redundancy	4.7	3.7	3.7

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