5GI7

Crystal Structure of Drosophila melanogaster 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	2015-11-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	43.985, 56.438, 83.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.991 - 1.201
R-factor	0.1476
Rwork	0.146
R-free	0.17000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.302
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	1.240
High resolution limit [Å]	1.200	2.580	1.200
Rmerge	0.043	0.025	0.347
Rmeas	0.047	0.027	0.378
Rpim	0.017	0.010	0.148
Total number of observations	456670
Number of reflections	65662
<I/σ(I)>	12.6
Completeness [%]	99.9	99.6	99.9
Redundancy	7	6.9	6.3
CC(1/2)		0.999	0.944

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