4HCY

Structure of a eukaryotic thiaminase-I bound to the thiamin analogue 3-deazathiamin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2004-11-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.90
Spacegroup name	C 2 2 21
Unit cell lengths	104.090, 201.860, 305.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.090 - 2.750
R-factor	0.2334
Rwork	0.232
R-free	0.26730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hcw
RMSD bond length	0.002
RMSD bond angle	0.669
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.090	2.850
High resolution limit [Å]	2.750	2.750
Rmerge	0.098
Number of reflections	82491
<I/σ(I)>		2.3
Completeness [%]	98.5	95.3
Redundancy	11.4	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.7 M ammonium sulfate, 15% (v/v) glycerol, 1.7% (v/v) PEG 400, 85 mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K