1GSZ

Crystal Structure of a Squalene Cyclase in Complex with the Potential Anticholesteremic Drug Ro48-8071

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200B
Temperature [K]	298
Detector technology	AREA DETECTOR
Detector	SIEMENS MULTIWIRE
Spacegroup name	P 32 2 1
Unit cell lengths	140.897, 140.897, 244.049
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 2.800
R-factor	0.203
Rwork	0.203
R-free	0.25900
Structure solution method	OTHER
RMSD bond length	0.010
RMSD bond angle	1.460 *
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.100	0.206
Total number of observations	156593 *
Number of reflections	54249
<I/σ(I)>	5	3.4
Completeness [%]	79.0 *	48 *
Redundancy	2.9	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8		HANGING DROP WITH 5...8 MG/ML PROTEIN, 0.3 % (W/V) N-OCTYL-TETRAOXYETHYLENE, 50 MM SODIUM CITRATE (PH 4.8), 50 MM SODIUM CHLORIDE, 6...16 % (V/V) PEG-600 AND 1.5 MOLAR EXCESS (IN RESPECT TO PROTEIN) RO48-8071 IN THE STARTING DROPLET. RESERVOIR CONTAINED 100 MM SODIUM CITRATE (PH 4.8), 100 MM SODIUM CHLORIDE, 6...16 % (V/V) PEG-600.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	SHC	5-8 (mg/ml)
2	1	reservoir	C8E4	0.3 (%(w/v))
3	1	reservoir		50 (mM)
4	1	reservoir	sodium citrate	50 (mM)	pH4.8
5	1	reservoir	PEG600	3-8 (%(v/v)sat)