3C7P

Crystal structure of human carbonic anhydrase II in complex with STX237

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-20
Detector	MAR CCD 165 mm
Wavelength(s)	1.2
Spacegroup name	P 1 21 1
Unit cell lengths	42.050, 41.440, 71.670
Unit cell angles	90.00, 104.35, 90.00

Refinement procedure

Resolution	20.000 - 1.700
Rwork	0.181
R-free	0.20200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	25893
<I/σ(I)>	16.2	2.7
Completeness [%]	97.9	92.6
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	293	2.6M Ammonium Sulphate, 0.3M Sodium Chloride, 0.1M Tris-HCl pH 8.4, 5mM mercury para-hydroxybenzoate , VAPOR DIFFUSION, HANGING DROP, temperature 293K