5DBS

2009 H1N1 PA endonuclease mutant E119D in complex with dTMP

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	2015-08-04
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	I 4 2 2
Unit cell lengths	90.390, 90.390, 133.293
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.110
R-factor	0.2102
Rwork	0.208
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5czn
RMSD bond length	0.013
RMSD bond angle	1.614
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]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.106
Rmerge	0.107	0.066	0.728
Rmeas	0.112	0.069	0.781
Rpim	0.031	0.019	0.275
Total number of observations	200012
Number of reflections	16301
<I/σ(I)>	12.3
Completeness [%]	99.7	99	98.2
Redundancy	12.3	12.9	6.4
CC(1/2)		0.998	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1 M HEPES pH 7.5, 1.0 M ammonium sulfate, 2% w/v PEG400, 50 mM magnesium chloride, 50 mM manganese chloride