5D9J

2009 H1N1 PA endonuclease mutant F105S in complex with L-742,001

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	2014-08-09
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	60.585, 60.585, 95.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.410 - 1.850
R-factor	0.1851
Rwork	0.183
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e5e
RMSD bond length	0.029
RMSD bond angle	2.615
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.920
High resolution limit [Å]	1.850	3.980	1.850
Rmerge	0.063	0.038	0.883
Rmeas	0.065	0.039	0.912
Rpim	0.015	0.009	0.226
Total number of observations	335403
Number of reflections	17865
<I/σ(I)>	10.3
Completeness [%]	100.0	99.7	100
Redundancy	18.8	17.9	15.7
CC(1/2)		0.999	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.8 M succinic acid, pH 7.0, 5 mM magnesium chloride, 5 mM manganese chloride