1F2W

THE MECHANISM OF CYANAMIDE HYDRATION CATALYZED BY CARBONIC ANHYDRASE II REVEALED BY CRYOGENIC X-RAY DIFFRACTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE M12X
Temperature [K]	100
Detector technology	CCD
Collection date	2000-01-07
Detector	BRUKER SMART 1000
Spacegroup name	P 1 21 1
Unit cell lengths	42.158, 41.742, 72.307
Unit cell angles	90.00, 104.42, 90.00

Refinement procedure

Resolution	18.000 - 1.900
R-factor	0.165
Rwork	0.166
R-free	0.21800
RMSD bond length	0.014
RMSD bond angle	0.034
Data reduction software	SAINT
Data scaling software	SAINT
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.000	2.050
High resolution limit [Å]	1.900	1.900
Rmerge	0.057	0.099
Total number of observations	37672 *
Number of reflections	17716
<I/σ(I)>	8.6
Completeness [%]	95.0	88.5 *
Redundancy	2.1	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	4 *	ammonium sulphate, 4-(hydroxymercury)benzoate, TRIS HCL , pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	Tris-HCl	50 (mM)
3	1	reservoir	ammonium sulfate	2.3-2.4 (M)
4	1	reservoir	Tris-HCl	50 (mM)
5	1	reservoir	4-(hydroxymercury)benzoate	2 (mM)