3PKV

Crystal Structure of Toxoflavin Lyase (TflA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	H 3
Unit cell lengths	110.581, 110.581, 58.069
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.786 - 1.340
R-factor	0.1727
Rwork	0.172
R-free	0.18500
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.085
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.390
High resolution limit [Å]	1.340	2.890	1.340
Rmerge	0.043	0.026	0.416
Number of reflections	59565
<I/σ(I)>	20.9
Completeness [%]	99.9	98.6	99.9
Redundancy	4.5	4.5	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	295	1.2M NaH2PO4, 0.8M K2HPO4, 0.1M CAPS (pH 10.5), 0.2M Li2SO4, vapor diffusion, hanging drop, temperature 295K