6XI5

Crystal structure of human N-acetylserotonin O-methyltransferase-like protein soaked with PDHPTAO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2018-02-06
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 2 21 21
Unit cell lengths	51.733, 82.860, 117.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.310 - 2.610
R-factor	0.2433
Rwork	0.241
R-free	0.29280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p5x
RMSD bond length	0.004
RMSD bond angle	0.789
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.15_3448)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.085	1.188
Rpim	0.042	0.568
Number of reflections	15701	757
<I/σ(I)>	28.03	1.87
Completeness [%]	98.3	99.3
Redundancy	5
CC(1/2)		0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1 M Hepes pH 7, 10% (w/v) PEG 5K MME, 5% tacsimate, 2.5 mM MgCl2 and 0.2 mM CoCl2. 10 mM of PDHPTAO was added to the crystallization drop and let to soak for 2.5 hours