2VK6

THE STRUCTURE OF CLOSTRIDIUM PERFRINGENS NANI SIALIDASE AND ITS CATALYTIC INTERMEDIATES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	69.370, 71.046, 98.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.400 - 1.500
R-factor	0.161
Rwork	0.160
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.713
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.400	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.060	0.290
Number of reflections	73189
<I/σ(I)>	15.5	3.6
Completeness [%]	93.0	89
Redundancy	3.4	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1