4XDT

Crystal structure of Treponema pallidum TP0796 Flavin trafficking protein, a bifunctional FMN transferase/FAD pyrophosphatase, N55Y mutant, FAD bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	116.777, 46.992, 57.566
Unit cell angles	90.00, 102.21, 90.00

Refinement procedure

Resolution	28.534 - 1.452
R-factor	0.1687
Rwork	0.167
R-free	0.19670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4ifu
RMSD bond length	0.024
RMSD bond angle	1.314
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.050	0.025	0.530
Total number of observations	224769
Number of reflections	53283
<I/σ(I)>	15.8
Completeness [%]	98.9	95.3	89.4
Redundancy	4.2	4.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES, 0.7 M sodium acetate, 0.1 M NaCl, 20% (v/v) ethylene glycol;