4ZHZ

Endonuclease inhibitor bound to influenza strain H1N1 polymerase acidic subunit N-terminal region with expelling one of 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	66.562, 66.562, 129.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.038 - 2.500
R-factor	0.2243
Rwork	0.222
R-free	0.27040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m5q
RMSD bond length	0.004
RMSD bond angle	0.794
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	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.136	0.087
Rmeas	0.140	0.092
Rpim	0.041	0.027	0.315
Total number of observations	126278
Number of reflections	10200
<I/σ(I)>	9.2
Completeness [%]	95.6	97.9	93.3
Redundancy	12.4	11.5	12.8
CC(1/2)		0.993	0.786

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 and 9 % trehalose