2BD1

A possible role of the second calcium ion in interfacial binding: Atomic and medium resolution crystal structures of the quadruple mutant of phospholipase A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE
Temperature [K]	293
Detector technology	IMAGE PLATE
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	74.580, 48.690, 67.550
Unit cell angles	90.00, 102.30, 90.00

Refinement procedure

Resolution	14.690 - 1.900
Rwork	0.207
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1une 1mkt
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.690	1.990
High resolution limit [Å]	1.900	1.900
Rmerge	0.093	0.458
Number of reflections	13356
Completeness [%]	94.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	293	The crystallization droplet contained 5 micro litre of protein (18 to 20 mg/ml) in 50 mM tris buffer with 2 micro litre of MPD (60%) and the reservoir contained 70% of MPD., pH 7.2, VAPOR DIFFUSION, temperature 293K