5G4A

AadA in complex with ATP and magnesium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	193
Detector technology	PIXEL
Collection date	2014-04-28
Detector	DECTRIS PIXEL
Spacegroup name	P 32
Unit cell lengths	82.330, 82.330, 79.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.165 - 1.900
R-factor	0.1784
Rwork	0.176
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cs6
RMSD bond length	0.007
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.165	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.150	0.900
Number of reflections	46215
<I/σ(I)>	13.6	2.52
Completeness [%]	96.9	90.2
Redundancy	9.7	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		10% W/V PEG 20 000, 20% V/V PEG MME 550, 0.1 M BICINE/TRIZMA BASE PH 8.5, 0.02 M EACH OF SODIUM L-GLUTAMATE, DL-ALANINE, GLYCINE, DL-LYSINE HCL AND DL-SERINE (MORPHEUS SCREEN, MOLECULAR DIMENSIONS)