3HLF

Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex with simvastatin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9717
Spacegroup name	P 21 21 21
Unit cell lengths	58.470, 75.066, 131.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.510 - 2.000
R-factor	0.178
Rwork	0.176
R-free	0.20900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3hle
RMSD bond length	0.008
RMSD bond angle	1.193
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.067	0.350
Number of reflections	38976
<I/σ(I)>	19.538	3.9
Completeness [%]	97.7	99.6
Redundancy	4.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	20% PEG MME 550, 0.1M HEPES pH 8.0, 0.05 M magnesium chloride, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K