8I8N

Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Dephosphocoenzyme-A and Phosphonoacetic acid at 2.22 A resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-24
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8731
Spacegroup name	C 1 2 1
Unit cell lengths	137.268, 78.418, 106.465
Unit cell angles	90.00, 93.10, 90.00

Refinement procedure

Resolution	43.147 - 2.220
Rwork	0.238
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.180	2.280
High resolution limit [Å]	2.220	2.220
Number of reflections	53025	5269
<I/σ(I)>	4.3
Completeness [%]	95.2
Redundancy	2.2
CC(1/2)	0.966	0.239

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	BIS-TRIS propane pH 7.0, Sodium citrate tribasic dihydrate