3B6Z

Lovastatin polyketide enoyl reductase (LovC) complexed with 2'-phosphoadenosyl isomer of crotonoyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-09
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	44.334, 54.867, 171.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.620 - 1.880
Rwork	0.171
R-free	0.22100
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.618
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.880	1.900
Number of reflections	31043
<I/σ(I)>	20.2	2.2
Completeness [%]	94.5	71.8
Redundancy	6.1	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	298	24% PEG 3350, 0.1 M Tris-HCl, 0.2 M NaCl, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	6.9	298	24% PEG 3350, 0.1 M Tris-HCl, 0.2 M NaCl, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 298K