7P1A

Carbonic Anhydrase VII Sultam Based Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	66.870, 89.400, 44.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.580
Rwork	0.189
R-free	0.20620
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	1.414
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.580	4.340	1.600
Rmerge	0.135	0.102	0.556
Rmeas	0.142	0.107	0.583
Rpim	0.041	0.031	0.173
Number of reflections	36884	2024	1767
<I/σ(I)>	10.5
Completeness [%]	100.0	99.8	100
Redundancy	11.9	11.5	11.3
CC(1/2)		0.992	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	17% PEG 3350, 0.2 M Ammonium acetate, 0.1 M Tris-HCl (pH 8.5)