6PD1

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	89.053, 129.012, 135.797
Unit cell angles	90.00, 92.99, 90.00

Refinement procedure

Resolution	38.000 - 2.720
R-factor	0.2006
Rwork	0.199
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jyk 1vjo
RMSD bond length	0.005
RMSD bond angle	0.948
Data reduction software	xia2
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.000	2.770
High resolution limit [Å]	2.720	2.720
Number of reflections	82344	4114
<I/σ(I)>	13
Completeness [%]	99.8
Redundancy	4.2
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.01 M nickel II chloride hexahydrate, 0.1 M Tris-HCl, pH 8.5, 1.0 M lithium sulfate monohydrate