6QQM

Crystal structure of the alpha carbonic anhydrase from Schistosoma mansoni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0399
Spacegroup name	P 32 2 1
Unit cell lengths	103.040, 103.040, 132.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.600 - 1.750
R-factor	0.1718
Rwork	0.170
R-free	0.20390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pxx
RMSD bond length	0.021
RMSD bond angle	2.383
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.240	39.600	1.810
High resolution limit [Å]	1.700	5.090	1.700
Rmerge	0.110	0.075	1.928
Rmeas	0.114	0.079	2.009
Number of reflections	89134	3593	14161
<I/σ(I)>	12	28.95	1
Completeness [%]	98.7	99.8	92.5
Redundancy	13.6	13.189	12.462
CC(1/2)		0.997	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	20% PEG 3350, 0.2 M Potassium nitrate