3NHL

X-ray Crystallographic Structure Activity Relationship (SAR) of Casimiroin and its Analogs Bound to Human Quinone Reductase 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	56.104, 83.163, 106.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.570
R-factor	0.1929
Rwork	0.191
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.030
RMSD bond angle	2.436
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.540	50.000	1.600
High resolution limit [Å]	1.570	4.260	1.570
Rmerge	0.047	0.027	0.270
Number of reflections	67732
<I/σ(I)>	13.7
Completeness [%]	96.6	81.7	93.8
Redundancy	4.8	4.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	6.7	298	1.339 M ammonium sulfate, 0.1 M Bis-Tris, 0.1 M NaCl, 5 mM DTT, 12 uM FAD, pH 6.7, hanging drop, temperature 298K