1Q74

The Crystal Structure of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside Deacetylase (MshB)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2001-12-20
Detector	ADSC QUANTUM 4
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	56.794, 73.964, 85.587
Unit cell angles	102.09, 108.16, 97.18

Refinement procedure

Resolution	40.000 * - 1.700
R-factor	0.19608
Rwork	0.194
R-free	0.22800 *
Structure solution method	SIRAS
RMSD bond length	0.019
RMSD bond angle	1.899
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	SOLVE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000 *	1.780
High resolution limit [Å]	1.700	1.700
Rmerge	0.050	0.296
Total number of observations	1281662 *
Number of reflections	134270 *
<I/σ(I)>		2.2
Completeness [%]	96.3	94.7 *
Redundancy	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8	298	15% PEG4000, 50mM Tris-HCl, 0.1M Mg(NO3)2, 6% 1,6-hexanediol and 10% ethyleneglycol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	15 (%)
2	1	reservoir	Tris-HCl	50 (mM)	pH8.0
3	1	reservoir		0.1 (M)
4	1	reservoir	1,6-hexanediol	6 (%)
5	1	reservoir	ethylene glycol	10 (%)
6	1	drop	protein	6 (mg/ml)