3NDS

Crystal structure of engineered Naja Nigricollis toxin alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9794913
Spacegroup name	P 43 21 2
Unit cell lengths	40.666, 40.666, 72.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.755 - 1.200
R-factor	0.1718
Rwork	0.170
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iq9
RMSD bond length	0.014
RMSD bond angle	2.499
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.830	40.830	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge	0.068	0.035	0.646
Number of reflections	19396
<I/σ(I)>	28.1	67.8	3.3
Completeness [%]	98.8	94.7	93.9
Redundancy	13.3	11.4	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	25 mg/ml toxin alpha-62 mutant lyophilized (2mg resuspende in 80 l 50mM sodium acetate, pH 4.25, 0.02% NaN3. precipitant: 1.8M A.S., 5% MPD, 80mM Na citrate, VAPOR DIFFUSION, SITTING DROP, temperature 293K