1E3Q

TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH BW284C51

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1991-12-15
Detector	MULTIWIRE XENTRONICS
Spacegroup name	P 31 2 1
Unit cell lengths	114.000, 114.000, 138.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.940 - 2.850
R-factor	0.19
Rwork	0.190
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ace
RMSD bond length	0.011
RMSD bond angle	23.800 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	X-PLOR (3.851)
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.160
High resolution limit [Å]	2.830	2.830
Rmerge	0.104 *	0.286 *
Total number of observations	36141 *
Number of reflections	22837 *
<I/σ(I)>		2.8
Completeness [%]	77.4	47

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *	19 *	Sussman, J.L., (1991) Science, 253, 872. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	11 (mg/ml)
2	1	reservoir	ammonium sulfate	61 (%sat)
3	1	reservoir	Na,K-phosphate	360 (mM)