1FR7

X-RAY CRYSTAL STRUCTURE OF ZINC-BOUND F93S/F95L/W97M 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
Unit cell lengths	42.240, 43.750, 66.690
Unit cell angles	86.86, 89.91, 75.90

Refinement procedure

Resolution	20.000 - 1.500
R-factor	0.24
Rwork	0.240
R-free	0.26000
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (98.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.053	0.374
Total number of observations	221463 *
Number of reflections	70629
<I/σ(I)>	11.4
Completeness [%]	95.0	81.2
Redundancy	3.1	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	25 *	PEG 1500, HEPES, pH 7.0, 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	reservoir	HEPES	100 (mM)
3	1	reservoir	PEG1500	25 (%)