3LPP

Crystal complex of N-terminal sucrase-isomaltase with kotalanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-09
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9175
Spacegroup name	P 21 21 21
Unit cell lengths	69.403, 165.763, 341.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.950 - 2.150
R-factor	0.1792
Rwork	0.177
R-free	0.22263
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.304
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.190
High resolution limit [Å]	2.150	5.790	2.150
Rmerge	0.165	0.150	0.474
Number of reflections	202547
<I/σ(I)>	11.4
Completeness [%]	95.0	99.7	84.6
Redundancy	4.4	6.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	0.5M NaCl, 0.1M Bis-Tris propane, 18% PEG 4000, pH 7.0, vapor diffusion, temperature 298K