3HLE

Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex with monacolin J acid

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)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	58.062, 75.321, 133.026
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.860 - 2.060
R-factor	0.17829
Rwork	0.177
R-free	0.20811
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3hld
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	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.067	0.443
Number of reflections	37141
<I/σ(I)>	38.334
Completeness [%]	99.9	99.8
Redundancy	15.4	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8	298	13% PEG 1000, 0.1M imidazole pH 8.0, 0.1 M calcium acetate, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K
1		8	298	13% PEG 1000, 0.1M imidazole pH 8.0, 0.1 M calcium acetate, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K
1		8	298	13% PEG 1000, 0.1M imidazole pH 8.0, 0.1 M calcium acetate, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K