5WDW

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10k (SRI-30027)

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	2016-06-07
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	90.744, 90.744, 135.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.083 - 2.300
R-factor	0.2425
Rwork	0.240
R-free	0.28540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.533
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.054	0.034	0.758
Rmeas	0.058	0.036	0.810
Rpim	0.018	0.012	0.279
Total number of observations	121889
Number of reflections	12942
<I/σ(I)>	12
Completeness [%]	99.3	95.3	98.4
Redundancy	9.4	8.9	7.8
CC(1/2)		0.999	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	0.1 M CAPSO pH 9.5, 1 M Ammonium Sulfate, 10 mM MnCl2, 10 mM MgCl2