3CCT

Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2003-04-19
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	73.940, 173.510, 76.400
Unit cell angles	90.00, 119.18, 90.00

Refinement procedure

Resolution	30.000 - 2.120
R-factor	0.2
Rwork	0.196
R-free	0.23600
RMSD bond length	0.010
RMSD bond angle	1.251
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	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.085	0.062	0.248
Number of reflections	86863
<I/σ(I)>	11.8
Completeness [%]	88.6	88	45.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	protein 15-20 mg/ml, Ligand (saturated),PEG 4000, MgCl2 0.2M, Tris-HCL pH8 0.1M, 7-10 days, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K