6YHT

A lid blocking mechanism of a cone snail toxin revealed at the atomic level

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-11-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 3
Unit cell lengths	68.609, 68.609, 68.609
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.610 - 2.150
R-factor	0.2064
Rwork	0.206
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y62
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.610	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.020	0.351
Rmeas	0.027	0.497
Rpim	0.020	0.351
Number of reflections	12142	1206
<I/σ(I)>	20.58	1.91
Completeness [%]	100.0	100
Redundancy	20
CC(1/2)	0.999	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	292	0.100M Sodium citrate tribasic dihydrate pH 5.6 20.00% v/v Isopropanol 20.00% w/v Polyethylene glycol 4,000