2W02

Co-complex Structure of Achromobactin Synthetase Protein D (AcsD) with ATP from Pectobacterium Chrysanthemi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-01
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	79.874, 94.542, 157.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.110 - 2.200
R-factor	0.219
Rwork	0.216
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	APO STRUCTURE OF ACSD
RMSD bond length	0.010
RMSD bond angle	1.333
Data reduction software	XDS
Data scaling software	XSCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.100	2.950
High resolution limit [Å]	2.200	2.200
Rmerge	0.110	0.380
Number of reflections	61355
<I/σ(I)>	15.7	5.9
Completeness [%]	99.9	99.9
Redundancy	10.1	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	0.1 M TRIS-HCL PH 7.8, 26% (W/V) PEG8000, 300 MM L-SERINE. 5MM ATP (DISSOLVED IN WATER) WAS PRE-INCUBATED FOR 10 MIN (RT) WITH 6 MG/ML ACSD. PROTEINULLTP PRECIPITATE WAS REMOVED BY CENTRIFUGATION. 1 UL OF SUPERNATANT AND EQUAL AMOUNT OF PRECIPITANT WAS USED IN HANGING DROP CRYSTALLIZATION (298 K).