3E7W

Crystal structure of DLTA: Implications for the reaction mechanism of non-ribosomal peptide synthetase (NRPS) adenylation domains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7A
Temperature [K]	180
Detector technology	CCD
Collection date	2004-04-01
Detector	MAR CCD 165 mm
Wavelength(s)	0.9123
Spacegroup name	I 2 2 2
Unit cell lengths	90.564, 94.990, 132.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.920 - 2.280
Rwork	0.205
R-free	0.25600
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.400
High resolution limit [Å]	2.280	2.280
Rmerge	0.061	0.284
Number of reflections	25439	3362
<I/σ(I)>	13.92	3.9
Completeness [%]	96.2	90.4
Redundancy	2.89	2.73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.1M sodium citrate, 0.2M ammonium acetate, 20% PEG 4000, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K