8WTR

HUMAN SQUALENE SYNTHASE IN COMPLEX WITH (1S,3R)-3-[2-Chloro-5-(2,2-dimethyl-propyl)-13-(2-methoxy-phenyl)-6,8-dioxo-5,6,7,8,10,11-hexahydro-13H-12-oxa-5,9-diaza-benzocycloundecen-9-yl]-cyclohexanecarboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-02-01
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	87.330, 60.016, 85.558
Unit cell angles	90.00, 116.66, 90.00

Refinement procedure

Resolution	25.000 - 2.000
R-factor	0.1664
Rwork	0.164
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.623
Data reduction software	d*TREK
Data scaling software	d*TREK (7.1SSI)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.230	38.230	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.074	0.037	0.235
Rmeas	0.074
Total number of observations	95599	9867	9237
Number of reflections	26854	2736	2653
<I/σ(I)>	7.5	15.7	2.9
Completeness [%]	99.9	99.2	99.7
Redundancy	3.53	3.47	3.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG8000/ 50mM KH2PO4/ 1mM DTT. Complex crystal was prepared by soaking in 20% PEG8000/ 50mM KH2PO4, pH 6/ 1mM DTT