7BHH

4-(2-(3-(4-iodophenyl)selenoureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II

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	2019-09-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	42.337, 41.344, 72.138
Unit cell angles	90.00, 104.37, 90.00

Refinement procedure

Resolution	41.050 - 1.400
R-factor	0.1513
Rwork	0.150
R-free	0.17010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fik
RMSD bond length	0.013
RMSD bond angle	1.860
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.050	1.490
High resolution limit [Å]	1.400	1.400
Rmerge	0.036	0.391
Rmeas	0.043	0.484
Number of reflections	92147	14333
<I/σ(I)>	17.8
Completeness [%]	98.7
Redundancy	3.189
CC(1/2)	0.999	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	296	1.5-1.7 M sodium citrate, 0.1 M Tris pH 8.0