7NH6

Crystal structure of human carbonic anhydrase II with 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide

This is a non-PDB format compatible entry.

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	2020-02-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0001
Spacegroup name	P 1 21 1
Unit cell lengths	42.304, 41.199, 72.181
Unit cell angles	90.00, 104.32, 90.00

Refinement procedure

Resolution	39.966 - 1.280
Rwork	0.152
R-free	0.17540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fik
RMSD bond length	0.016
RMSD bond angle	1.994
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.200	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.033	0.192
Rmeas	0.039	0.217
Rpim	0.021	0.139
Number of reflections	62015	2964
<I/σ(I)>	24.9	6.1
Completeness [%]	99.7	97.2
Redundancy	6.1	5.3
CC(1/2)	0.999	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	1.5 M sodium citrate, 0.1 M Tris pH 8.0