2DIJ

COMPLEX OF A Y195F MUTANT CGTASE FROM B. CIRCULANS STRAIN 251 COMPLEXED WITH A MALTONONAOSE INHIBITOR AT PH 9.8 OBTAINED AFTER SOAKING THE CRYSTAL WITH ACARBOSE AND MALTOHEXAOSE

Replaces:  1DIJ

Experimental procedure

Source type	ROTATING ANODE
Source details	ELLIOTT GX-21
Temperature [K]	293
Detector technology	DIFFRACTOMETER
Collection date	1993-02
Detector	ENRAF-NONIUS FAST
Spacegroup name	P 21 21 21
Unit cell lengths	119.964, 111.282, 67.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.600
R-free	0.21500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1DIJ
RMSD bond length	0.004
RMSD bond angle	1.201
Data reduction software	BIOMOL
Data scaling software	BIOMOL
Phasing software	TNT
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.190	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.064	0.132
Total number of observations	79898 *
Number of reflections	27013
Completeness [%]	94.1	71.1
Redundancy	2.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.5 *		SOAKED WITH ACARBOSE AND MALTOHEXAOSE, pH 9.8

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	28.7 (mg/ml)
2	1	drop	ammonium acetate	50 (mM)
3	1	drop	alpha-cyclodextrin	50 (mg/ml)
4	1	reservoir	MPD	60 (%(v/v))
5	1	reservoir	sodium Hepes	100 (mM)