5GII

Crystal Structure of Drosophila melanogaster E47N Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-phenylethylamine

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	2016-03-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	43.824, 56.279, 84.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.139 - 1.294
R-factor	0.1609
Rwork	0.160
R-free	0.18650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.235
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	1.340
High resolution limit [Å]	1.290	2.780	1.290
Rmerge	0.034	0.020	0.489
Number of reflections	52625
<I/σ(I)>	18.6
Completeness [%]	99.0	98.3	94.8
Redundancy	7.7	7.5	7.1

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