3HLD

Simvastatin Synthase (LovD), from Aspergillus terreus, S5 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	2008-10-29
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	58.543, 75.192, 133.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.010 - 2.000
R-factor	0.18044
Rwork	0.179
R-free	0.21339
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3hlc
RMSD bond length	0.009
RMSD bond angle	1.214
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	0.123	0.397
Number of reflections	40428
<I/σ(I)>	12.977
Completeness [%]	99.8	100
Redundancy	6.2	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	298	16% PEG 3350, 0.1M Bis-Tris pH 6.5, 0.1 M magnesium formate, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K