4ITO

Human CA II inhibition by novel sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-11
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	42.420, 41.496, 72.100
Unit cell angles	90.00, 104.06, 90.00

Refinement procedure

Resolution	18.453 - 1.162
R-factor	0.1385
Rwork	0.138
R-free	0.15110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.276
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.100
Number of reflections	83181
Completeness [%]	99.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.8 M Na-citrate and 50 mM Tris-Cl in the drop mixed with 250 uM protein, calibrated against 1.6 M Na-citrate, 50 mM Tris-Cl pH 8.0 in the well, VAPOR DIFFUSION, HANGING DROP, temperature 298K