3O2N

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 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	56.438, 83.604, 106.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.1841
Rwork	0.182
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1SG0 with the ligand manually removed
RMSD bond length	0.029
RMSD bond angle	2.426
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.50102)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.760	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.054	0.028	0.359
Number of reflections	66255
<I/σ(I)>	11.5
Completeness [%]	98.7	99.6	87
Redundancy	5.9	5.7	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, 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, VAPOR DIFFUSION, HANGING DROP, temperature 298K