5H16

Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with citrate at 2.3 A resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-28
Detector	MARRESEARCH
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	78.590, 109.813, 121.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.560 - 2.300
R-factor	0.26212
Rwork	0.261
R-free	0.30226
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1t
RMSD bond length	0.013
RMSD bond angle	1.799
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.560	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	46855
<I/σ(I)>	10	0.7
Completeness [%]	99.2	99.2
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M HEPES Na pH 7.5, 1.0M Na citrate tribasic dihydrate.