3PKW

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

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	110.856, 110.856, 55.734
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.100 - 1.800
R-factor	0.1909
Rwork	0.189
R-free	0.22270
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.079
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	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.054	0.034	0.371
Number of reflections	23624
<I/σ(I)>	23.6
Completeness [%]	99.6	96.8	100
Redundancy	3.9	4	3.7

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