4RUK

crystal structure of Phosphoapantetheine adenylyltransferase PPAT/CoaD with CoA and pyrophosphate from Pseudomonas aeruginosa

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	P 1 21 1
Unit cell lengths	79.603, 89.483, 79.616
Unit cell angles	90.00, 97.93, 90.00

Refinement procedure

Resolution	45.132 - 2.200
R-factor	0.2061
Rwork	0.204
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1t
RMSD bond length	0.009
RMSD bond angle	1.262
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]	45.132	50.000	2.250
High resolution limit [Å]	2.200	5.420	2.200
Number of reflections	54318
Completeness [%]	71.0	99.9	71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	20% PEG4000, 0.1M HEPES, 5% Isopropanol, 200mM Sodium aceate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K