5GI8

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

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	44.039, 56.500, 83.644
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.778 - 1.300
R-factor	0.1532
Rwork	0.152
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.243
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	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.052	0.033	0.585
Rmeas	0.057	0.036	0.641
Rpim	0.022	0.014	0.258
Total number of observations	351582
Number of reflections	52082
<I/σ(I)>	11.5
Completeness [%]	99.9	99.4	99.5
Redundancy	6.8	6.7	5.9
CC(1/2)		0.999	0.821

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