9H0V

Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[2-(4-sulfamoylphenyl)ethyl]methanimidamide

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	2024-05-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9718
Spacegroup name	P 1 21 1
Unit cell lengths	42.430, 41.260, 72.470
Unit cell angles	90.00, 104.72, 90.00

Refinement procedure

Resolution	35.560 - 1.400
R-factor	0.10153
Rwork	0.100
R-free	0.13813
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.926
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0425)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.560	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.040	0.200
Rmeas	0.044	0.216
Number of reflections	43258	2316
<I/σ(I)>	24.2	8.6
Completeness [%]	90.3
Redundancy	6.2
CC(1/2)	0.999	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	296	1.5 M sodium citrate, 20 mM Tris-HCl