5MG9

Putative Ancestral Mamba toxin 1 (AncTx1-W28R/I38S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.965
Spacegroup name	P 31 2 1
Unit cell lengths	41.057, 41.057, 67.118
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.556 - 1.801
R-factor	0.2056
Rwork	0.203
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iye
RMSD bond length	0.004
RMSD bond angle	0.809
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.556	1.910
High resolution limit [Å]	1.800	1.800
Rmerge	0.111	1.530
Number of reflections	11687
<I/σ(I)>	12.24	1.16
Completeness [%]	100.0	100
Redundancy	8.3	8.2
CC(1/2)	0.999	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Protein: lyophilized synthetic toxin at 5 mg/mL in 1 M Na Acetate pH 5.5. Precipitant: 1.9 M ammonium sulfate, 4 % MPD, 2 % 1,4-dioxane, 2 % gamma-valerolactone, 0.132 M sodium citrate, pH 5.5. Cryoprotectant: 80% saturated lithium sulfate, 10% Dioxane, 10% gamma-valerolactone