7O48

Crystal structure of carbonic anhydrase from schistosoma mansoni with 4-(2-(3-(4-iodophenyl)thioureido)ethyl)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	2020-09-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	103.530, 103.530, 133.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.1704
Rwork	0.168
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qqm
RMSD bond length	0.012
RMSD bond angle	1.830
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.840
High resolution limit [Å]	1.810	1.810
Rmerge	0.088	0.759
Rmeas	0.091	0.801
Number of reflections	76567	5627
<I/σ(I)>	19.58	2.29
Completeness [%]	99.3
Redundancy	16.7
CC(1/2)	0.999	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	296	20% PEG 6000, 0.1 M citrate pH 5.0