1TG4

Design of specific inhibitors of groupII phospholipase A2(PLA2): Crystal structure of the complex formed between russells viper PLA2 and designed peptide Phe-Leu-Ala-Tyr-Lys at 1.7A 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]	200
Detector technology	CCD
Collection date	2004-04-25
Detector	MARRESEARCH
Wavelength(s)	0.806
Spacegroup name	P 43
Unit cell lengths	52.082, 52.082, 47.784
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.990 - 1.700
R-factor	0.16887
Rwork	0.167
R-free	0.19603
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1skg
RMSD bond length	0.019
RMSD bond angle	2.180
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.000	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	14203
<I/σ(I)>	16.4	4.4
Completeness [%]	99.7	99.6
Redundancy	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.2M AMMONIUM SULPHATE, 30% PEG, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K