4FGK

Oxidized quinone reductase 2 in complex with chloroquine

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	2011-05-18
Detector	RAYONIX MX300HE
Wavelength(s)	1.033217
Spacegroup name	P 21 21 21
Unit cell lengths	56.370, 83.110, 106.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.667 - 1.401
R-factor	0.1333
Rwork	0.133
R-free	0.17450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.223
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.667	32.667	1.480
High resolution limit [Å]	1.401	4.430	1.400
Rmerge	0.065	0.034	0.499
Total number of observations		23297	102824
Number of reflections	98537
<I/σ(I)>	14.5	17.3	1.5
Completeness [%]	99.6	98.9	99
Redundancy	7.3	6.9	7.3

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, vapor diffusion, hanging drop, temperature 298K