7K0W

The crystal structure of the 2009/H1N1/California PA endonuclease (construct with truncated loop 51-72) in complex with Baloxavir acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	89.718, 89.718, 133.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.860 - 2.090
R-factor	0.218
Rwork	0.216
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5des
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.160
High resolution limit [Å]	2.090	4.500	2.090
Rmerge	0.090	0.055	0.562
Rmeas	0.096	0.059	0.619
Rpim	0.031	0.020	0.251
Total number of observations	132352
Number of reflections	15263	1787	920
<I/σ(I)>	8.6
Completeness [%]	92.5	99.9	57.7
Redundancy	8.7	8.9	4.6
CC(1/2)		0.998	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	0.1M HEPES pH 7.8, 1.0M Ammonium Sulfate, 10mM MnCl2, 10mM MgCl2, 0.5% PVP K15