5DO6

Crystal structure of Dendroaspis polylepis venom mambalgin-1 T23A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-03
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9801
Spacegroup name	C 2 2 21
Unit cell lengths	55.900, 100.990, 53.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.950 - 1.697
R-factor	0.1731
Rwork	0.172
R-free	0.20480
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (AutoSol)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.000	1.740
High resolution limit [Å]	1.697	1.697
Rmerge	0.061	0.408
Number of reflections	31543
<I/σ(I)>	21.83	4.64
Completeness [%]	97.5	78.7
Redundancy	7.1	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	Protein: redissolved from lyophilized at 5mg/ml mamb-1-T23A in 50mM Na Acetate, pH 5.5. Precipitant: 21.6% PEG600, 3.6% PEG 20K 0.18M mixed L-malic acid, MES, Tris (pH4) and mixed sodium Malonate, imidazole, boric acid(pH10) in the ratio 40:60. Cryoprotectant: 30% MPEG 550, 40% CryoProtX cryomix9, 10% NaAc pH 6.5, 0.1M potassium iodide soaked for 1 min.