7BM4

Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulphamoylphenyl)selenourea

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	2019-03-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	102.896, 102.896, 132.225
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.600
R-factor	0.167
Rwork	0.166
R-free	0.19390
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6qqm
RMSD bond length	0.012
RMSD bond angle	1.794
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	1.700
High resolution limit [Å]	1.600	4.780	1.600
Rmerge	0.066	0.022	1.131
Rmeas	0.066	0.024	1.196
Total number of observations	2036307
Number of reflections	106677	7776	16838
<I/σ(I)>	32.23	88.33	2.87
Completeness [%]	99.7	99.8	98.5
Redundancy	19.01	10.013	18.1
CC(1/2)	1.000	1.000	0.868

Crystallization Conditions

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