6KKW

Crystal structure of the complex of phosphopantetheine adenylyl transferase from Acinetobacter baumannii with Dephospho Coenzyme at 3.2 A resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	F 41 3 2
Unit cell lengths	215.539, 215.539, 215.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.497 - 3.202
Rwork	0.175
R-free	0.23270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jog
RMSD bond length	0.010
RMSD bond angle	1.821
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	3.280
High resolution limit [Å]	3.200	3.200
Rmeas	0.117	0.700
Number of reflections	6957	534
<I/σ(I)>	30.61	5.02
Completeness [%]	92.3
Redundancy	8.5	13
CC(1/2)	0.980	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	1M LITHIUM SULPHATE, 2M AMMONIUM SULPHATE, 0.1M SODIUM CITRATE, PH 5.6