7ZL6

Azosemide in complex with human Carbonic anhydrase II (hCA II)

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	2021-11-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.971700
Spacegroup name	P 1 21 1
Unit cell lengths	42.640, 41.580, 72.200
Unit cell angles	90.00, 104.52, 90.00

Refinement procedure

Resolution	40.265 - 1.383
Rwork	0.161
R-free	0.18480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fik
RMSD bond length	0.012
RMSD bond angle	1.795
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]	40.265	1.420
High resolution limit [Å]	1.380	1.380
Rmerge	0.049	0.672
Rmeas	0.053	0.744
Number of reflections	46185	2129
<I/σ(I)>	18.54	2.17
Completeness [%]	91.8
Redundancy	6.3
CC(1/2)	0.999	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.5 M sodium citrate, 50 mM Tris pH 8.0