1T37

Design of specific inhibitors of phospholipase A2: Crystal structure of the complex formed between group I phospholipase A2 and a designed pentapeptide Leu-Ala-Ile-Tyr-Ser at 2.6A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2003-06-04
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	42.624, 42.624, 65.203
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.360 - 2.600
R-factor	0.191
Rwork	0.191
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1LFF
RMSD bond length	0.007
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.650
High resolution limit [Å]	2.600	2.600
Number of reflections	3626
<I/σ(I)>	6.8	2
Completeness [%]	100.0	90.1
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	10mM Sodium phosphate buffer, 35% Ethanol, 2mM Calcium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K