5ZZC

Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 1.94A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-15
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9677
Spacegroup name	F 41 3 2
Unit cell lengths	216.527, 216.527, 216.527
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.440 - 1.960
R-factor	0.19898
Rwork	0.198
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yh7
RMSD bond length	0.016
RMSD bond angle	2.129
Data reduction software	XDS
Data scaling software	pointless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.440	2.060
High resolution limit [Å]	1.940	1.940
Rmerge	0.067
Rmeas	0.072	0.900
Number of reflections	32704	5142
<I/σ(I)>	21.74
Completeness [%]	99.8	99.9
Redundancy	13.6
CC(1/2)	1.000	0.337

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	1M LITHIUM SULPHATE, 0.5M AMMONIUM SULPHATE, 0.1M SODIUM CITRATE, PH- 5.6