5FDC

Crystal structure of Human Carbonic Anhydrase II in complex with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-10
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.124, 41.427, 71.996
Unit cell angles	90.00, 104.34, 90.00

Refinement procedure

Resolution	20.000 - 1.750
Rwork	0.170
R-free	0.20400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
Data reduction software	d*TREK
Data scaling software	HKL-2000
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.068	0.258
Number of reflections	23860
<I/σ(I)>	15.26
Completeness [%]	97.3	88
Redundancy	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.5 M ammonium sulphate, 0.3 M sodium chloride, 0.1 M Tris-HCl, pH 8.4 and 5 mM 4-(hydroxymercurybenzoate)