1DCY

CRYSTAL STRUCTURE OF HUMAN S-PLA2 IN COMPLEX WITH INDOLE 3 ACTIVE SITE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	297
Detector technology	IMAGE PLATE
Collection date	1994-11-14
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 61 2 2
Unit cell lengths	76.254, 76.254, 91.465
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.200 *
R-factor	0.196 *
Rwork	0.218
R-free	0.26900
RMSD bond length	0.017 *
RMSD bond angle	1.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (98.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.750
High resolution limit [Å]	2.200 *	2.700
Rmerge	0.092 *	0.260
Number of reflections	4448
<I/σ(I)>	27.8	6.4
Completeness [%]	78.0 *	100
Redundancy	5.9	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	297	10 MG/ML OF PROTEIN, 50 MM BUFFER (MES OF MOPS), 1% PYRIDINE, AN INHIBITOR CONCENTRATION OF 1.5 MOLAR EQUIVALENT, pH 7.0, VAPOR DIFFUSION, temperature 297K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	MES	50 (mM)	or MOPS
3	1	drop	sodium chloride	80-92 (%sat)
4	1	drop	pyridine	1 (%)