5GIG

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

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	44.190, 56.338, 83.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.044 - 1.300
R-factor	0.1589
Rwork	0.158
R-free	0.18260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.262
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	1.310
High resolution limit [Å]	1.260	2.710	1.260
Rmerge	0.061	0.035	0.677
Rmeas	0.067	0.039	0.748
Rpim	0.026	0.015	0.312
Total number of observations	371664
Number of reflections	56629
<I/σ(I)>	11.6
Completeness [%]	98.6	99.3	87.3
Redundancy	6.6	6.5	4.8
CC(1/2)		0.999	0.832

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