6XCC

Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 21

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	50.411, 66.692, 64.909
Unit cell angles	90.00, 98.59, 90.00

Refinement procedure

Resolution	29.590 - 1.900
R-factor	0.1919
Rwork	0.189
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bon
RMSD bond length	0.007
RMSD bond angle	0.825
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]	29.590	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.073	0.767
Number of reflections	32771	1949
<I/σ(I)>	8.4	1.4
Completeness [%]	96.8
Redundancy	3.4
CC(1/2)	0.995	0.695

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