7O2S

Crystal structure of a tetrameric form of Carbonic anhydrase from Schistosoma mansoni

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	2018-09-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.039867
Spacegroup name	P 41 21 2
Unit cell lengths	77.814, 77.814, 138.248
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.280
R-factor	0.2076
Rwork	0.205
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pxx
RMSD bond length	0.007
RMSD bond angle	1.587
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.340
High resolution limit [Å]	2.280	10.190	2.280
Rmerge	0.157	0.099	2.612
Rmeas	0.168	0.108	2.786
Total number of observations	165561
Number of reflections	20050	279	1392
<I/σ(I)>	6.68	15.37	0.7
Completeness [%]	99.5	96.5	95.6
Redundancy	8.257	6.391	8.195
CC(1/2)	0.993	0.992	0.170

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	20% PEG 3000, 0.2 M zinc acetate, 0.1 M Imidazole