7N18

Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by a Chiral Hydroxamic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-02
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	72.990, 67.292, 97.487
Unit cell angles	90.00, 105.15, 90.00

Refinement procedure

Resolution	31.910 - 2.030
R-factor	0.1591
Rwork	0.158
R-free	0.19620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2imc
RMSD bond length	0.011
RMSD bond angle	1.054
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.097
High resolution limit [Å]	2.020	2.030
Rmerge	0.109	0.511
Rmeas	0.129	0.601
Rpim	0.068	0.315
Number of reflections	95351	4629
<I/σ(I)>	10.8	4.41
Completeness [%]	96.7	78.3
Redundancy	3.6	3.6
CC(1/2)	0.988	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	10-15% polyethylene glycol [PEG] 2,000 monomethyl ester, 0.2-0.3 M K2HPO4, 0.1 M D,L-malic acid pH 7.0