4YYL

Phenolic acid derivative bound to influenza strain H1N1 polymerase subunit PA endonuclease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-27
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	66.766, 66.766, 126.251
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.274 - 1.905
R-factor	0.198
Rwork	0.196
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m5q
RMSD bond length	0.017
RMSD bond angle	1.612
Data scaling software	HKL-2000
Phasing software	MOLREP (11.0.05)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.168	0.188
Rmeas	0.173	0.198
Rpim	0.052	0.059	0.656
Total number of observations	310070
Number of reflections	22713
<I/σ(I)>	7.7
Completeness [%]	98.1	85.4	100
Redundancy	13.7	11.2	12.7
CC(1/2)		0.957	0.572

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