1QLL

Piratoxin-II (Prtx-II) - a K49 PLA2 from Bothrops pirajai

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	1997-09-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	46.190, 60.360, 58.740
Unit cell angles	90.00, 96.05, 90.00

Refinement procedure

Resolution	10.000 - 2.040
R-factor	0.176 *
Rwork	0.176
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1clp
RMSD bond length	0.015
RMSD bond angle	0.038
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.110
High resolution limit [Å]	2.040	2.040
Rmerge	0.070 *	0.260 *
Total number of observations	23809 *
Number of reflections	6934
<I/σ(I)>	12.4	2.57
Completeness [%]	90.2	72.5
Redundancy	3.43	1.53

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5	277	28% PEG 3350, 0.25 M LITHIUM SULFATE 0.1 M TRIS-HCL PH 8.5, AT 277 K FOR APPROX. 40 DAYS

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	reservoir	PEG3350	28 (%)
3	1	reservoir		0.25 (M)
4	1	reservoir	Tris-HCl	0.1 (M)