7ASJ

Crystal structure for the complex of human carbonic anhydrase II and 3-(3-methyl-3-phenethylureido)benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000100
Spacegroup name	P 1 21 1
Unit cell lengths	42.356, 41.257, 72.133
Unit cell angles	90.00, 104.25, 90.00

Refinement procedure

Resolution	39.990 - 1.430
R-factor	0.1502
Rwork	0.149
R-free	0.17910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fik
RMSD bond length	0.015
RMSD bond angle	1.987
Data reduction software	XDS
Data scaling software	Aimless (5.8.0258)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.260	1.450
High resolution limit [Å]	1.430	1.430
Rmerge	0.031	0.141
Rmeas	0.037	0.174
Rpim	0.020	0.100
Number of reflections	44500	2189
<I/σ(I)>	29.1	8.1
Completeness [%]	99.9	97.3
Redundancy	6.3	5.5
CC(1/2)	0.999	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.5 M sodium citrate, Tris 50 mM