8EXC

Human Carbonic Anhydrase II bound tert-butyl (3-(4-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)butoxy)propyl)carbamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2022-01-10
Detector	APEX II CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	41.986, 41.222, 71.874
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	34.840 - 1.900
R-factor	0.1816
Rwork	0.177
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e49
RMSD bond length	0.008
RMSD bond angle	1.178
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]	34.840	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.072	0.256
Rmeas	0.082
Number of reflections	35992	1798
<I/σ(I)>	11	2.7
Completeness [%]	99.4
Redundancy	3.9
CC(1/2)	0.997	0.928

Crystallization Conditions

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