4NCZ

Spermidine N-acetyltransferase from Vibrio cholerae in complex with 2-[n-cyclohexylamino]ethane sulfonate.

Replaces:  4K4L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-16
Detector	SBC-3
Wavelength(s)	0.9792
Spacegroup name	I 2 2 2
Unit cell lengths	71.751, 134.498, 137.086
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.020 - 1.890
R-factor	0.19304
Rwork	0.191
R-free	0.23762
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3EG7
RMSD bond length	0.016
RMSD bond angle	1.769
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.020	50.000	1.930
High resolution limit [Å]	1.890	5.160	1.890
Rmerge	0.067	0.046	0.599
Number of reflections	52181
<I/σ(I)>	13.6		2.76
Completeness [%]	98.3	95.8	94.7
Redundancy	7.6	7	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	289	0.2 M lithium sulfate, 0.1 M CHES buffer, 1 M potassium/sodium tartrate, 0.02 M acetylcholine, pH 9.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K