3PKX

Crystal Structure of Toxoflavin Lyase (TflA) bound to Mn(II) and Toxoflavin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-13
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9177
Spacegroup name	H 3
Unit cell lengths	111.195, 111.195, 57.067
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.799 - 1.500
R-factor	0.2069
Rwork	0.206
R-free	0.23010
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.032
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	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.053	0.036	0.531
Number of reflections	41996
<I/σ(I)>	21.9
Completeness [%]	99.6	96.4	100
Redundancy	6.6	6.4	5.9

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