7NEX

Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea

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)	0.9999
Spacegroup name	P 32 2 1
Unit cell lengths	103.800, 103.800, 133.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.810
R-factor	0.1969
Rwork	0.195
R-free	0.22770
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6qqm
RMSD bond length	0.009
RMSD bond angle	1.687
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.450
High resolution limit [Å]	1.810	4.090	1.370
Rmerge	0.075	0.026
Rmeas	0.062	0.027	209.285
Total number of observations	2056854
Number of reflections	75050	6880	8343
<I/σ(I)>	33.1	109.06
Completeness [%]	98.5	99.9	29.7
Redundancy	19.2	17.933	2.405
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	20% PEG 3350, 0.2 M POTASSIUM NITRATE