4MK1

5-bromopyridine-2,3-diol bound to influenza 2009 pH1N1 endonuclease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.100
Spacegroup name	C 2 2 21
Unit cell lengths	88.932, 101.655, 66.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.318 - 1.850
R-factor	0.1774
Rwork	0.176
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.150
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.036	0.312
Number of reflections	25915
<I/σ(I)>	40.565	4.45
Completeness [%]	99.6	96.1
Redundancy	6.1	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	200 MM MES, 27% PEG8K, 200 MM AMMONIUM SULFATE, 1 MM MANGANESE CHLORIDE, 10 MM MAGNESIUM ACETATE, 10 MM TAURINE, AND 50 MM SODIUM FLUORIDE, pH 6.7, VAPOR DIFFUSION, SITTING DROP, temperature 293K