7RJZ

BthTX-II variant a, from Bothrops jararacussu venom, complexed with benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	80
Detector technology	CCD
Collection date	2014-05-01
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0781
Spacegroup name	P 21 21 2
Unit cell lengths	60.400, 107.370, 44.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.700
R-factor	0.1907
Rwork	0.189
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oqd
RMSD bond length	0.003
RMSD bond angle	0.650
Data reduction software	XDS (20210323)
Data scaling software	XDS
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.130	1.800
High resolution limit [Å]	1.700	1.700
Rmeas	0.091	1.205
Number of reflections	57103	6582
<I/σ(I)>	11.9
Completeness [%]	92.9	66.7
Redundancy	3.7	3.15
CC(1/2)	0.998	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	291	0.1 M sodium citrate pH 5.2, 25% PEG4000 (w/v), 0.21 M ammonium sulphate