4U7H

Oxidized quinone reductase 2 in complex with CK2 inhibitor DMAT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-19
Detector	RAYONIX MX-300
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	56.250, 83.010, 106.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.017 - 1.480
R-factor	0.1797
Rwork	0.179
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.385
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.017	30.017	1.530
High resolution limit [Å]	1.450	4.580	1.450
Rmerge		0.032	0.428
Rmeas	0.080
Rpim	0.035	0.018	0.320
Total number of observations	395937	13947	29416
Number of reflections	85781
<I/σ(I)>	9.7	26.3	1.7
Completeness [%]	96.0	96.4	74.5
Redundancy	4.6	4.7	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	1.7M Ammonium sulfate, 0.1M Hepes pH 7.0