4IYE

Crystal structure of AdTx1 (rho-Da1a) from eastern green mamba (Dendroaspis angusticeps)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-21
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9334
Spacegroup name	P 31 2 1
Unit cell lengths	37.370, 37.370, 66.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.360 - 1.951
R-factor	0.17445
Rwork	0.170
R-free	0.25188
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1FF4 without loop 1 tip
RMSD bond length	0.016
RMSD bond angle	1.648
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.360	32.360	2.070
High resolution limit [Å]	1.950	5.770	1.950
Rmerge	0.171	0.060	1.088
Number of reflections	3937
<I/σ(I)>	11.43	35.85	1.12
Completeness [%]	93.9	100	69.1
Redundancy	8.44	9.67	2.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Lyophilization	8	273	Crystallization during lyophilization due to increased concentration and low temperature. Cryoconditions: 27% PEG8K, 15% MPEG550, 10% glycerol, 0.09 M Tris-HCl, pH 8.0, Lyophilization, temperature 273K