8WMB

Crystal Structure of Drosophila melanogaster D46A Dopamine N-Acetyltransferase in Complex with Acetyl-CoA

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	2020-10-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	43.948, 53.162, 85.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.744 - 1.645
R-factor	0.1864
Rwork	0.185
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (6.5)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.700
High resolution limit [Å]	1.640	3.530	1.640
Rmeas	0.057	0.035	0.634
Rpim	0.029	0.018	0.337
Number of reflections	46902	4657	4618
<I/σ(I)>	21.82
Completeness [%]	99.7	98.7	98.8
Redundancy	3.7	3.5	3.2
CC(1/2)		0.999	0.784

Crystallization Conditions

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