5D2O

2009 H1N1 PA endonuclease mutant F105S

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	2015-08-04
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 64 2 2
Unit cell lengths	73.683, 73.683, 128.053
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.1886
Rwork	0.185
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ccy
RMSD bond length	0.025
RMSD bond angle	2.303
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0123)

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	0.076	0.043	0.732
Rmeas	0.078	0.044	0.761
Rpim	0.020	0.011	0.206
Total number of observations	181783
Number of reflections	11735
<I/σ(I)>	11.6
Completeness [%]	99.5	99.2	98.7
Redundancy	15.5	14.9	13
CC(1/2)		0.999	0.878

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