1FR4

X-RAY CRYSTAL STRUCTURE OF COPPER-BOUND F93I/F95M/W97V CARBONIC ANHYDRASE (CAII) VARIANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	130
Detector technology	CCD
Collection date	1999-03-27
Detector	ADSC QUANTUM 4
Spacegroup name	P 1 21 1
Unit cell lengths	42.000, 41.200, 72.100
Unit cell angles	90.00, 103.10, 90.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.221
Rwork	0.221
R-free	0.25900
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.048	0.298
Total number of observations	80681 *
Number of reflections	31111
<I/σ(I)>	13.5
Completeness [%]	96.7	76.2
Redundancy	2.6	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	25 *	ammonium sulfate, tris, 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	Tris-SO4	50 (mM)
2	1	reservoir	ammonium sulfate	2.75-2.85 (M)
3	1	drop	protein	10 (mg/ml)