3BGL

Hepatoselectivity of Statins: Design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA reductase inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2003-08-13
Detector	MAR CCD 165 mm
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	71.588, 172.156, 75.148
Unit cell angles	90.00, 117.24, 90.00

Refinement procedure

Resolution	30.000 - 2.225
R-factor	0.21
Rwork	0.208
R-free	0.25100
RMSD bond length	0.007
RMSD bond angle	1.189
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.300
High resolution limit [Å]	2.220	4.780	2.220
Rmerge	0.088	0.078	0.191
Number of reflections	64967
<I/σ(I)>	10.1
Completeness [%]	81.7	99.8	34.5
Redundancy	4.3	4.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1