7M6C

Crystal structure of PLA2 from snake venom of peruvian Bothrops atrox

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.45863
Spacegroup name	P 2 21 21
Unit cell lengths	36.400, 58.360, 64.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.263 - 1.950
Rwork	0.187
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mc2
RMSD bond length	0.010
RMSD bond angle	1.846
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SIMBAD
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.263	43.263	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.068	0.322
Rmeas	0.126	0.092	0.403
Rpim	0.062	0.057	0.193
Total number of observations	41934	1444	6133
Number of reflections	10474	378	1489
<I/σ(I)>	5.8	10.5	2.2
Completeness [%]	99.7	98	99.9
Redundancy	4	3.8	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	20% (v/v) 2-propanol, 20% (w/v) polyethylene Glycol 4000 and 0.1 M Sodium Citrate