1SQZ

Design of specific inhibitors of Phopholipase A2: Crystal structure of the complex formed between Group II Phopholipase A2 and a designed peptide Dehydro-Ile-Ala-Arg-Ser at 1.2A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	203
Detector technology	CCD
Collection date	2003-09-29
Detector	MARRESEARCH
Wavelength(s)	0.803
Spacegroup name	P 43
Unit cell lengths	52.549, 52.549, 47.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.680 - 1.200
R-factor	0.20949
Rwork	0.209
R-free	0.21705
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fb2
RMSD bond length	0.011
RMSD bond angle	1.542
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.240
High resolution limit [Å]	1.200	1.200
Number of reflections	40325
<I/σ(I)>	17.3	14
Completeness [%]	99.5	100
Redundancy	19.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	297	0.2M Ammonium sulphate,50% PEG, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K