6PD2

PntC-AEPT: fusion protein of phosphonate-specific cytidylyltransferase and 2-aminoethylphosphonate (AEP) transaminase from Treponema denticola in complex with cytidine monophosphate-AEP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	76.450, 154.050, 134.580
Unit cell angles	90.00, 90.90, 90.00

Refinement procedure

Resolution	47.976 - 1.950
R-factor	0.2221
Rwork	0.220
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jyk 1vjo
RMSD bond length	0.011
RMSD bond angle	1.140
Data reduction software	AutoProcess
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	2.060
High resolution limit [Å]	1.950	1.950
Number of reflections	221625	31932
<I/σ(I)>	9.8
Completeness [%]	98.2
Redundancy	6.8
CC(1/2)	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2 M magnesium acetate tetrahydrate, 0.1 M sodium cacodylate trihydrate pH 6.5, 20% (w/v) polyethylene glycol 8,000