5GI9

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.03964
Spacegroup name	P 21 21 21
Unit cell lengths	43.501, 56.464, 84.363
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.232 - 1.400
R-factor	0.156
Rwork	0.154
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.194
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	1.410
High resolution limit [Å]	1.360	2.930	1.360
Rmerge	0.056	0.040	0.649
Rmeas	0.061	0.043	0.711
Rpim	0.024	0.017	0.286
Total number of observations	304341
Number of reflections	45107
<I/σ(I)>	11.7
Completeness [%]	99.1	98.9	92.8
Redundancy	6.7	6.7	5.7
CC(1/2)		0.998	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	1.0M NaH2PO4/1.6M K2HPO4, 0.1M Imidazole, 0.2M NaCl