1JQ8

Design of specific inhibitors of phospholipase A2: Crystal structure of a complex formed between phospholipase A2 from Daboia russelli pulchella and a designed pentapeptide Leu-Ala-Ile-Tyr-Ser at 2.0 resolution

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
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	76.825, 90.375, 77.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.000
R-factor	0.187
Rwork	0.187
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB: 1FE7
RMSD bond length	0.006 *
RMSD bond angle	1.300 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.020 *	0.097 *
Total number of observations	222133 *
Number of reflections	17914
<I/σ(I)>	9.22	9.4
Completeness [%]	96.3	88.1 *
Redundancy	2.7	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6.5	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		1 (mM)
2	1	drop	dioxane	3 (%)
3	1	drop	sodium cacodylate	20 (mg/ml)	pH6.5
4	1	drop	protein	15 (mg/ml)
5	1	reservoir	ammonium sulfate	1.4 (M)
6	1	reservoir	dioxane	3 (%)