6MK3

Crystallographic solvent mapping analysis of DMSO bound to APE1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-06
Detector	MAR CCD 130 mm
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	46.583, 137.789, 45.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.818 - 1.478
R-factor	0.1922
Rwork	0.191
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.029
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.510
High resolution limit [Å]	1.478	4.020	1.480
Rmerge	0.060	0.040	0.410
Number of reflections	48453	2394	2365
<I/σ(I)>	14
Completeness [%]	97.6	88	97.2
Redundancy	4.9	3.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	100 mM MES, pH 6.0, 200 mM sodium chloride, 18-21% PEG4000