1FV0

FIRST STRUCTURAL EVIDENCE OF THE INHIBITION OF PHOSPHOLIPASE A2 BY ARISTOLOCHIC ACID: CRYSTAL STRUCTURE OF A COMPLEX FORMED BETWEEN PHOSPHOLIPASE A2 AND ARISTOLOCHIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	180
Detector technology	IMAGE PLATE
Collection date	1999-06-20
Detector	MARRESEARCH
Spacegroup name	C 2 2 21
Unit cell lengths	76.050, 89.480, 76.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.700
R-factor	0.212
Rwork	0.184
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cl5
RMSD bond length	0.007 *
RMSD bond angle	1.300 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.045	0.034 *
Total number of observations	419758 *
Number of reflections	28922 *
<I/σ(I)>	10.2	4.2
Completeness [%]	99.1 *	97.9
Redundancy	6.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	298	20mM Sodium cacodylate, 1.4M Ammonium sulfate, 4mM Calcium chloride, 3% dioxane, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium cacodylate	10 (mM)	pH7.0
2	1	drop	protein	15 (mg/ml)
3	1	reservoir	ammonium sulfate	1.2 (M)
4	1	reservoir		1 (mM)
5	1	reservoir	dioxane	3 (%)