3G5M

Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	56.734, 84.231, 106.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.080 - 1.840
R-factor	0.18493
Rwork	0.182
R-free	0.24178
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qx6
RMSD bond length	0.024
RMSD bond angle	2.267
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.080	1.920
High resolution limit [Å]	1.840	1.840
Number of reflections	44812
Completeness [%]	99.9	99.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	1.5M Ammonium Sulfate, 0.1M BisTris HCl, 0.1M NaCl, 5mM DTT, 12 uM FAD, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K