6XCB

Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-13
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	47.893, 67.297, 63.729
Unit cell angles	90.00, 97.39, 90.00

Refinement procedure

Resolution	28.600 - 1.740
R-factor	0.1655
Rwork	0.164
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bon
RMSD bond length	0.013
RMSD bond angle	1.127
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.600	1.780
High resolution limit [Å]	1.740	1.740
Rmerge	0.105	0.494
Number of reflections	41264	2905
<I/σ(I)>	10.2	2.2
Completeness [%]	99.5	94.6
Redundancy	6.7	6.4
CC(1/2)	0.994	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	290	0.3 - 0.45 M ammonium tartrate dibasic, 15 - 25% PEG 3350