3GS6

Vibrio Cholerea family 3 glycoside hydrolase (NagZ)in complex with N-butyryl-PUGNAc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-11-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	47.778, 86.021, 86.217
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.860 - 2.300
R-factor	0.18387
Rwork	0.181
R-free	0.24064
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oxn
RMSD bond length	0.010
RMSD bond angle	1.287
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.860	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.087	0.490
Number of reflections	16261
<I/σ(I)>	9.8	2.6
Completeness [%]	99.3	95.4
Redundancy	3.3	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	13% PEG 20,000, 10% glycerol, 100mM Bis-Tris pH6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K