1TD7

Interactions of a specific non-steroidal anti-inflammatory drug (NSAID) with group I phospholipase A2 (PLA2): Crystal structure of the complex formed between PLA2 and niflumic acid at 2.5 A 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	2004-04-28
Detector	MARRESEARCH
Wavelength(s)	0.80200
Spacegroup name	P 41
Unit cell lengths	42.356, 42.356, 64.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.19481
Rwork	0.193
R-free	0.24203
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mf4
RMSD bond length	0.015
RMSD bond angle	1.812
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]	20.000	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	4004
<I/σ(I)>	20.6	7.5
Completeness [%]	99.7	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	10mM Sodium Phosphate, 2mM CaCl2, 25% Ethanol, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K