6XCF

Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with noncovalent inhibitor 59

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	49.339, 66.245, 64.057
Unit cell angles	90.00, 98.52, 90.00

Refinement procedure

Resolution	39.290 - 1.680
R-factor	0.1608
Rwork	0.159
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bon
RMSD bond length	0.016
RMSD bond angle	1.276
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.290	1.700
High resolution limit [Å]	1.680	1.680
Rmerge	0.046	0.567
Number of reflections	45292	1410
<I/σ(I)>	14.1	1.4
Completeness [%]	96.4	58.2
Redundancy	3.4
CC(1/2)	0.998	0.785

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