3PO6

Crystal structure of human carbonic anhydrase II with 6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.95370
Spacegroup name	P 1 21 1
Unit cell lengths	42.180, 41.210, 72.000
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	25.270 - 1.470
R-factor	0.1447
Rwork	0.143
R-free	0.17495
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.689
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall
Low resolution limit [Å]	26.620
High resolution limit [Å]	1.470
Rmerge	0.053
Number of reflections	39222
<I/σ(I)>	7.8
Completeness [%]	99.8
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	291	0.1M Tris-Cl, 2.5M ammonium sulfate, 0.3M sodium chloride, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K