4U7G

Oxidized quinone reductase 2 in complex with CK2 inhibitor TBBz

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-06-07
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	56.240, 83.170, 106.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.180 - 1.960
R-factor	0.1776
Rwork	0.175
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qr2
RMSD bond length	0.009
RMSD bond angle	1.182
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.185	18.185	2.010
High resolution limit [Å]	1.910	6.040	1.910
Rmerge		0.041	0.415
Rmeas	0.126
Rpim	0.058	0.026	0.346
Total number of observations	161368	5798	6875
Number of reflections	36697
<I/σ(I)>	7.5	13.4	2
Completeness [%]	92.8	96.4	57.3
Redundancy	4.4	4.3	2.1

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