5VPX

I38T mutant of 2009 H1N1 PA Endonuclease in complex with RO-7

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	2017-03-23
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	I 4 2 2
Unit cell lengths	90.672, 90.672, 134.165
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.816 - 2.303
R-factor	0.1951
Rwork	0.193
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vp8
RMSD bond length	0.008
RMSD bond angle	1.067
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.081	0.047	0.774
Rmeas	0.085	0.049	0.834
Rpim	0.025	0.015	0.300
Number of reflections	12668
<I/σ(I)>	11
Completeness [%]	99.2	99.6	92.9
Redundancy	10.9	11	6.7
CC(1/2)		0.998	0.809

Crystallization Conditions

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