1KUV

X-ray Crystallographic Studies of Serotonin N-acetyltransferase Catalysis and Inhibition

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	1999-03-23
Detector	BRANDEIS - B4
Wavelength(s)	0.97946, 0.97927, 0.92011, 0.91970
Spacegroup name	C 2 2 21
Unit cell lengths	53.313, 68.716, 89.725
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.000
R-factor	0.203 *
Rwork	0.203
R-free	0.25000
Structure solution method	MAD
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	MARMAD
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.089	0.123
Total number of observations	86780 *
Number of reflections	10517
<I/σ(I)>	16.3	9.6
Completeness [%]	92.0 *	80 *
Redundancy	8.3	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	4 *	used microseeding *
1	VAPOR DIFFUSION, HANGING DROP	6.5	4 *	used microseeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	MES	100 (mM)	pH6.5
2	1	reservoir	PEG2000	30 (%(w/v))
3	1	reservoir	ammonium acetate	0.2 (M)
4	1	reservoir	magnesium acetate	0.1 (M)
5	1	reservoir	MPD	2.0 (%(v/v))
6	1	reservoir	dithiothreitol	30 (mM)
7	1	reservoir	spermidine	20 (mM)
8	1	reservoir		0.1 (M)
9	1	drop	protein	7 (mg/ml)