6K80

Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Complex with CoA and Tryptophol

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	2017-07-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97622
Spacegroup name	P 21 21 21
Unit cell lengths	43.636, 56.447, 84.068
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.760 - 1.280
R-factor	0.1856
Rwork	0.185
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3te4
RMSD bond length	0.006
RMSD bond angle	1.230
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	1.330
High resolution limit [Å]	1.280	2.760	1.280
Rmerge		0.024	0.514
Rmeas	0.052	0.025	0.566
Rpim	0.019	0.009	0.230
Number of reflections	54084	5716	5124
<I/σ(I)>	39.18
Completeness [%]	99.5	99.6	95.8
Redundancy	7.5	7.7	5.3
CC(1/2)		1.000	0.844

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