8WTQ

HUMAN SQUALENE SYNTHASE IN COMPLEX WITH {1-[2-Chloro-5-(2,2-dimethyl-propyl)-13-(2-methoxy-phenyl)-6-oxo-6,7,10,11-tetrahydro-5H,9H,13H-12-oxa-5,8-diaza-benzocycloundecene-8-carbonyl]-piperidin-4-yl}-acetic 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	87.382, 60.017, 86.049
Unit cell angles	90.00, 117.07, 90.00

Refinement procedure

Resolution	25.000 - 2.000
R-factor	0.1591
Rwork	0.157
R-free	0.20582
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.641
Data reduction software	d*TREK (7.1SSI)
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]	27.980	27.980	2.070
High resolution limit [Å]	2.000	4.300	2.000
Rmerge	0.088	0.038	0.233
Rmeas	0.088
Number of reflections	26702	2630	2652
<I/σ(I)>	6.6	14.5	2.8
Completeness [%]	99.1	94.9	99.6
Redundancy	2.45	2.52	2.4

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