6AL3

Lys49 PLA2 BPII derived from the venom of Protobothrops flavoviridis.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 64
Unit cell lengths	126.900, 126.900, 64.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.363 - 2.570
R-factor	0.2269
Rwork	0.218
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vfh
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.363	45.363	2.720
High resolution limit [Å]	2.570	7.600	2.570
Rmerge	0.123	0.033	0.564
Rmeas	0.134	0.035	0.611
Total number of observations	129632
Number of reflections	19245	780	3080
<I/σ(I)>	12.62	34.31	3
Completeness [%]	99.9	99.2	99.8
Redundancy	6.736	6.377	6.873
CC(1/2)	1.000	1.000	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	100 mM Sodium acetate pH 4.2, 0.5 M Ammonium acetate, 32.5% PEG 4000