5FDG

Endonuclease inhibitor 3 bound to influenza strain H1N1 polymerase acidic subunit N-terminal region at pH 7.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-27
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	66.438, 66.438, 126.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.764 - 2.100
R-factor	0.1918
Rwork	0.190
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zqq
RMSD bond length	0.008
RMSD bond angle	1.710
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (phenix.refine: 1.8.1_116)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.115	0.058	1.100
Rmeas	0.120	0.061	1.152
Rpim	0.035	0.018	0.339
Total number of observations	210260
Number of reflections	17513
<I/σ(I)>	9.6
Completeness [%]	99.2	99.5	98.7
Redundancy	12	10.4	11.3
CC(1/2)		0.998	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	291	100mM MES, 1.1M ammonium sulfate, 0.1M potassium chloride and 9% trehalose