6MKK

Crystallographic solvent mapping analysis of DMSO/Mg 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	2010-06-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00587
Spacegroup name	P 21 21 2
Unit cell lengths	46.697, 141.487, 45.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.201 - 1.442
R-factor	0.1842
Rwork	0.183
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.177
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.460
High resolution limit [Å]	1.440	3.910	1.440
Rmerge	0.047	0.027	0.340
Number of reflections	54787	2869	2065
<I/σ(I)>	14.8
Completeness [%]	98.4	94.4	74.3
Redundancy	4.7	4.3	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