6YHY

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 21 21
Unit cell lengths	41.776, 52.285, 56.149
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.130 - 1.550
R-factor	0.1922
Rwork	0.190
R-free	0.22490
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]	19.130	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.028	0.413
Rmeas	0.039	0.585
Rpim	0.028	0.413
Number of reflections	35688	3386
<I/σ(I)>	17.26	4.3
Completeness [%]	98.3	94.81
Redundancy	4.2
CC(1/2)	0.998	0.587

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