7NH8

Crystal structure of human carbonic anhydrase II with N-((1-(6-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)hexyl)-1H-1,2,3-triazol-4-yl)methyl)-4-sulfamoylbenzamide

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	2021-02-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9999
Spacegroup name	P 1 21 1
Unit cell lengths	42.610, 41.700, 72.630
Unit cell angles	90.00, 104.44, 90.00

Refinement procedure

Resolution	41.299 - 1.369
Rwork	0.162
R-free	0.18990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fik
RMSD bond length	0.013
RMSD bond angle	1.893
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]	41.299	1.400
High resolution limit [Å]	1.369	1.369
Rmerge	0.068	0.842
Rmeas	0.074	0.932
Number of reflections	52259	3841
<I/σ(I)>	13.61	2.15
Completeness [%]	99.9	99.9
Redundancy	6.21	5.4
CC(1/2)	0.999	0.719

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