3X1K

crystal structure of Phosphoapantetheine adenylyltransferase PPAT/CoaD with AMP-PNP from Pseudomonas aerugonosa

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]	73
Detector technology	CCD
Collection date	2014-04-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9748
Spacegroup name	P 1 21 1
Unit cell lengths	80.325, 89.787, 80.315
Unit cell angles	90.00, 98.27, 90.00

Refinement procedure

Resolution	39.745 - 2.547
R-factor	0.1932
Rwork	0.190
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1t
RMSD bond length	0.009
RMSD bond angle	1.337
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	Inner shell	Outer shell
Low resolution limit [Å]	39.745	50.000	2.750
High resolution limit [Å]	2.547	4.360	2.550
Number of reflections	36472
Completeness [%]	98.0	94	98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	295	20% PEG4000, 0.1M HEPES, 5% Isopropanol, 200mM Sodium acetate, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 295K