1S8H

Crystal structure of Lys49-Phospholipase A2 from Agkistrodon contortrix laticinctus, first fatty acid free form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-02-10
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.544
Spacegroup name	P 41 21 2
Unit cell lengths	70.505, 70.505, 57.146
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 * - 1.800
R-factor	0.19268
Rwork	0.191
R-free	0.22900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Myotoxin ACL I
RMSD bond length	0.007
RMSD bond angle	1.098
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	1.890
High resolution limit [Å]	1.800	1.800
Rmerge	0.059	0.361
Total number of observations	119620 *
Number of reflections	13872 *
<I/σ(I)>	8.3	2
Completeness [%]	97.5	99.6
Redundancy	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	TRIS-HCl, ammonium sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	2.0 (M)
2	1	reservoir	Tris-HCl	0.1 (M)	pH8.5
3	1	drop	protein	16 (mg/ml)