5VQN

E119D 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	2016-12-17
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	I 4 2 2
Unit cell lengths	89.848, 89.848, 133.261
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.470 - 2.002
R-factor	0.1993
Rwork	0.197
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5czn
RMSD bond length	0.005
RMSD bond angle	0.909
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.089	0.056	0.856
Rmeas	0.095	0.060	0.954
Rpim	0.031	0.019	0.407
Number of reflections	17177
<I/σ(I)>	9.3
Completeness [%]	91.6	99.6	53.4
Redundancy	8.5	9.1	4.6
CC(1/2)		0.998	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	0.1 M CAPSO pH 9.5, 1 M Ammonium Sulfate, 50 mM MgCl2, 50 mM MnCl2