1I9P

CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-BENZAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2000-08-02
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	43.105, 42.111, 73.356
Unit cell angles	90.00, 104.60, 90.00

Refinement procedure

Resolution	20.000 - 1.920
R-factor	0.217 *
Rwork	0.217
R-free	0.29000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.700
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.920
Rmerge	0.055
Total number of observations	108937 *
Number of reflections	19532 *
<I/σ(I)>	14.5
Completeness [%]	92.9
Redundancy	5.58

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	drop	protein	8-12 (mg/ml)
2	1	drop	methyl mercuric acetate	1 (mM)
3	1	drop	Tris sulfate	50 (mM)	pH8.0
4	1	reservoir	ammonium sulfate	2.60-2.75 (M)
5	1	reservoir	Tris sulfate	50 (mM)	pH8.0