6XCD

Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 22

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	2018-06-14
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.91989
Spacegroup name	P 1 21 1
Unit cell lengths	50.849, 66.878, 65.132
Unit cell angles	90.00, 98.41, 90.00

Refinement procedure

Resolution	29.680 - 1.920
R-factor	0.228
Rwork	0.225
R-free	0.27570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bon
RMSD bond length	0.002
RMSD bond angle	0.470
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]	29.680	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.072	0.597
Number of reflections	32091	1881
<I/σ(I)>	7.5	1.3
Completeness [%]	97.3
Redundancy	3.3
CC(1/2)	0.994	0.856

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