3X1M

Crystal structure of Phosphopantetheine adenylyltransferase/PPAT from Pseudomonas aeruginosa with CoA

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]	93
Detector technology	CCD
Collection date	2014-04-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9748
Spacegroup name	C 2 2 21
Unit cell lengths	104.810, 120.490, 89.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.250 - 2.500
R-factor	0.199
Rwork	0.196
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1t
RMSD bond length	0.011
RMSD bond angle	1.471
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.250	45.330
High resolution limit [Å]	2.500	2.500
Number of reflections	20201
Completeness [%]	99.0	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.2	295	16% PEG4000, 0.1M HEPES, 200mM Sodium acetate, 5% Isopropanol, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 295K