1CJW

SEROTONIN N-ACETYLTRANSFERASE COMPLEXED WITH A BISUBSTRATE ANALOG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-12
Detector	RIGAKU RAXIS IV
Spacegroup name	C 2 2 21
Unit cell lengths	53.190, 68.980, 89.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.181 *
Rwork	0.180
R-free	0.23100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1b6b
RMSD bond length	0.006
RMSD bond angle	1.387
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.041 *	0.121 *
Total number of observations	96003 *
Number of reflections	15197
<I/σ(I)>	18	11
Completeness [%]	97.0	97.4 *
Redundancy	6.3	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	4 *	pH 6.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	1.0 (mM)
2	1	reservoir	PEG4000	30 (%(w/v))
3	1	reservoir	ammonium sulfate	0.2 (M)