5GIH

Crystal Structure of Drosophila melanogaster E47D Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-phenylethylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97622
Spacegroup name	P 21 21 21
Unit cell lengths	43.554, 56.186, 84.298
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.661 - 1.392
R-factor	0.1579
Rwork	0.156
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.183
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.440
High resolution limit [Å]	1.390	2.990	1.390
Rmerge	0.067	0.042	0.779
Rmeas	0.074	0.046	0.858
Rpim	0.029	0.018	0.350
Total number of observations	270484
Number of reflections	41932
<I/σ(I)>	12.3
Completeness [%]	99.5	97.6	98.3
Redundancy	6.5	6.2	5.6
CC(1/2)		0.998	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	1.0M NaH2PO4, 1.6M K2HPO4, 0.1M Imidazole, 0.2M NaCl