5CZN

2009 H1N1 PA endonuclease mutant E119D

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	2014-08-24
Detector	RAYONIX MX300-HS
Wavelength(s)	0.97921
Spacegroup name	I 4 2 2
Unit cell lengths	89.395, 89.395, 134.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 1.980
R-factor	0.1865
Rwork	0.185
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e5e
RMSD bond length	0.030
RMSD bond angle	2.451
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	2.050
High resolution limit [Å]	1.980	4.260	1.980
Rmerge	0.073	0.035	0.974
Rmeas	0.072	0.036
Rpim	0.014	0.007	0.233
Total number of observations	519087
Number of reflections	19228
<I/σ(I)>	8.9
Completeness [%]	99.7	100	96.8
Redundancy	27	27.4	16.4
CC(1/2)		1.000	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1 M HEPES, pH 7.5, 1.0 M ammonium sulfate, 2% w/v PEG400, 50 mM magnesium chloride, 50 mM manganese chloride