1I91

CARBONIC ANHYDRASE II COMPLEXED WITH AL-6619 2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-09-28
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.400, 41.000, 72.200
Unit cell angles	90.00, 104.90, 90.00

Refinement procedure

Resolution	20.000 - 1.930 *
R-factor	0.223 *
Rwork	0.151
R-free	0.29300 *
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011 *
RMSD bond angle	1.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.070
High resolution limit [Å]	1.930 *	2.000
Rmerge	0.075 *	0.397
Total number of observations	119808 *
Number of reflections	19173 *
<I/σ(I)>	7.5
Completeness [%]	93.6 *	93
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	4 *	methyl mercuric acetate, tris-sulfate, ammonium sulfate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	2.60-2.75 (M)
2	1	reservoir	Tris sulfate	50 (mM)	pH8.0
3	1	drop	protein	8-12 (mg/ml)
4	1	drop	methyl mercuric acetate	1 (mM)
5	1	drop	Tris sulfate	50 (mM)	pH8.0