3QIY

Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	193
Detector technology	CCD
Collection date	2010-05-25
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	59.075, 190.594, 42.721
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.620 - 2.300
R-factor	0.228
Rwork	0.226
R-free	0.26320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dda
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.000	45.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.096	0.069	0.328
Number of reflections	20556
<I/σ(I)>	21.9
Completeness [%]	91.6	95	80.7
Redundancy	13.4	15.7	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	293	13% PEG6000, 100 mM MES, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K