7KBC

The crystal structure of the 2009/H1N1/California PA endonuclease mutant E119D (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	89.963, 89.963, 133.943
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.980 - 2.250
R-factor	0.1969
Rwork	0.195
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vpt
RMSD bond length	0.006
RMSD bond angle	1.162
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (dev_3965)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.980	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.048	0.618
Rmeas	0.086
Rpim	0.027	0.377
Number of reflections	12694	768
<I/σ(I)>	12.7	1.4
Completeness [%]	94.9	65.3
Redundancy	5.1
CC(1/2)	0.998	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M HEPES PH 7.8, 1 M AMMONIUM SULFATE, 10 MM MNCL2, 10 MM MGCL2, 0.5% PVP K15