8SAF

CA II in complex with the coumarin benzene sulfonamide SG1-51

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	2021-10-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9775
Spacegroup name	P 1 21 1
Unit cell lengths	42.292, 41.290, 72.003
Unit cell angles	90.00, 104.43, 90.00

Refinement procedure

Resolution	40.960 - 1.230
R-factor	0.2166
Rwork	0.216
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.013
RMSD bond angle	1.306
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]	40.960	1.960
High resolution limit [Å]	1.230	1.900
Rmerge	0.070	0.380
Number of reflections	65957	12731
<I/σ(I)>	16.3
Completeness [%]	99.6
Redundancy	2.9

Crystallization Conditions

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