4ZVM

Oxidized quinone reductase 2 in complex with doxorubicin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-10-17
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	56.230, 83.340, 106.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.538 - 1.973
R-factor	0.1724
Rwork	0.169
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qr2
RMSD bond length	0.012
RMSD bond angle	1.370
Data reduction software	MOSFLM (7.1.0)
Data scaling software	SCALA (0.3.6)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9-1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.540	15.540	2.010
High resolution limit [Å]	1.960	8.990	1.960
Rmerge	0.099	0.034	0.614
Rpim	0.040	0.015	0.267
Total number of observations	252057	2307	11028
Number of reflections	35891
<I/σ(I)>	14.3	34.4	2.8
Completeness [%]	97.9	80.9	73.5
Redundancy	7	6.4	5.9
CC(1/2)	0.998	0.999	0.897

Crystallization Conditions

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