2X3J

CO-COMPLEX STRUCTURE OF ACHROMOBACTIN SYNTHETASE PROTEIN D (ACSD) WITH ATP AND N-CITRYL-ETHYLENEDIAMINE FROM PECTOBACTERIUM CHRYSANTHEMI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Collection date	2008-11-16
Spacegroup name	P 1
Unit cell lengths	57.704, 71.521, 95.595
Unit cell angles	97.26, 101.97, 91.01

Refinement procedure

Resolution	92.850 - 2.000
R-factor	0.19204
Rwork	0.190
R-free	0.23129
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ffe
RMSD bond length	0.010
RMSD bond angle	1.264
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (MR)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.060	0.350
Number of reflections	89038
<I/σ(I)>	12.8	2.7
Completeness [%]	93.8	74.7
Redundancy	3.1	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	FOR CO-CRYSTALLIZATION WITH N-CITRYL-ETHYLENEDIAMINE 9 MG/ML WT ACSD (STORED IN PROTEIN BUFFER: 50 MM TRIS-HCL PH 7.5, 500 MM NACL, 10 % GLYCEROL) WAS INCUBATED FOR ONE HOUR WITH 15 MM ETHYLENEDIAMINE, 10 MM MGCL2, 15 MM ATP AND 15 MM CITRATE. THE SUPERNATANT WAS USED TO GROW N-CITRYL-ETHYLENEDIAMINE CO-COMPLEX CRYSTALS IN HANGING DROPS FROM EQUAL MIXTURES WITH 0.1 M HEPES PH 7.2, 17% PEG 8000, 7.5% (V/V) GLYCEROL AT 20C