4ZI0

Endonuclease inhibitor bound to influenza strain H1N1 polymerase acidic subunit N-terminal region without a chelation to the metal ions in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	66.758, 66.758, 126.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.278 - 1.802
R-factor	0.2011
Rwork	0.200
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m5q
RMSD bond length	0.013
RMSD bond angle	1.435
Data scaling software	HKL-2000
Phasing software	MOLREP (11.0.05)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.060	0.035
Rmeas	0.063	0.037
Rpim	0.017	0.010	0.328
Total number of observations	374092
Number of reflections	27032
<I/σ(I)>	16.8
Completeness [%]	98.9	88.7	100
Redundancy	13.8	12	14.2
CC(1/2)		0.999	0.820

Crystallization Conditions

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