2O4Z

Crystal structure of the Carbonic Anhydrase II complexed with hydroxysulfamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-24
Detector	OXFORD SAPPHIRE CCD
Spacegroup name	P 1 21 1
Unit cell lengths	42.100, 41.390, 72.300
Unit cell angles	90.00, 104.38, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.21048
Rwork	0.208
R-free	0.26632
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ca2
RMSD bond length	0.012
RMSD bond angle	1.484
Data reduction software	CrysalisPro (V. 2006 (OXFORD DIFFRACTION))
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Number of reflections	14225
<I/σ(I)>	7.6	1.5
Completeness [%]	98.7	97.6
Redundancy	4.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	Tris.HCl, pH 7.7-7.8, sodium 4-(hydroxymercury)benzoate , VAPOR DIFFUSION, HANGING DROP, temperature 277K