8EXG

Human Carbonic Anhydrase II bound N-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)-4-sulfamoylbenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2022-02-10
Detector	APEX II CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	42.207, 41.659, 71.948
Unit cell angles	90.00, 104.27, 90.00

Refinement procedure

Resolution	40.910 - 1.990
R-factor	0.1907
Rwork	0.187
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e49
RMSD bond length	0.006
RMSD bond angle	0.874
Data reduction software	APEX
Data scaling software	APEX
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.910	1.170
High resolution limit [Å]	1.130	1.130
Rmerge	0.091	0.605
Rmeas	0.100	0.736
Number of reflections	32102	6527
<I/σ(I)>	12	2
Completeness [%]	95.1
Redundancy	5.8
CC(1/2)	0.999	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.6-3.0 M Ammonium sulfate in 50 mM Tris-Sulfate (pH 8)