4KYS

Clostridium botulinum thiaminase I in complex with thiamin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Detector technology	CCD
Collection date	2011-08-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	63.504, 36.306, 156.813
Unit cell angles	90.00, 91.44, 90.00

Refinement procedure

Resolution	49.950 - 2.180
R-factor	0.1587
Rwork	0.156
R-free	0.21080
RMSD bond length	0.008
RMSD bond angle	1.045
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.950	3.450	2.300
High resolution limit [Å]	2.180	3.080	2.180
Number of reflections	37547
Completeness [%]	99.7	99.8	92.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.4	291	22% polyethylene glycol 10,000, 100 mM sodium citrate pH 4.4, 2% dioxane 10 mM thiamin, VAPOR DIFFUSION, HANGING DROP, temperature 291K