8SAG

Carbonic anhydrase II in complex with the coumarin benzene sulfonamide SG1-57

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9775
Spacegroup name	P 1 21 1
Unit cell lengths	42.465, 41.631, 72.556
Unit cell angles	90.00, 104.52, 90.00

Refinement procedure

Resolution	35.810 - 1.520
R-factor	0.1736
Rwork	0.173
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.900	1.574
High resolution limit [Å]	1.520	1.520
Rmerge	0.200	0.641
Number of reflections	36529
<I/σ(I)>	16.8
Completeness [%]	95.7
Redundancy	5.8
CC(1/2)		0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.6 M sodium citrate 50mM tris base