5EGA

2009 H1N1 PA endonuclease domain in complex with an N-acylhydrazone inhibitor

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	2015-06-14
Detector	RAYONIX MX300-HS
Wavelength(s)	0.97121
Spacegroup name	P 64 2 2
Unit cell lengths	73.989, 73.989, 128.546
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.2071
Rwork	0.205
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5des
RMSD bond length	0.012
RMSD bond angle	1.415
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.070	0.040	0.930
Rmeas	0.073	0.041	0.962
Rpim	0.018	0.010	0.241
Total number of observations	198693
Number of reflections	11896
<I/σ(I)>	11.8
Completeness [%]	99.4	95.7	99.7
Redundancy	16.7	14.9	15
CC(1/2)		0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.2 M magnesium chloride, 2 mM manganese chloride, 0.1 M Tris, pH 8.5, 30% w/v PEG4000