7QSE

human Carbonic Anhydrase II in complex with N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino)ethyl)amino)benzamide

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	2019-03-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	42.317, 41.243, 72.085
Unit cell angles	90.00, 104.35, 90.00

Refinement procedure

Resolution	35.538 - 1.428
Rwork	0.147
R-free	0.16420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fik
RMSD bond length	0.015
RMSD bond angle	1.999
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.240	1.450
High resolution limit [Å]	1.428	1.430
Rmerge	0.029	0.261
Rmeas	0.035	0.321
Rpim	0.019	0.184
Number of reflections	43568	2006
<I/σ(I)>	32.9
Completeness [%]	97.2	92.4
Redundancy	6.4	5.6
CC(1/2)	1.000	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.5 M sodium citrate, 0.1 M Tris pH 8.0