6HWZ

Selenols: a new class of Carbonic Anhydrase inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.827
Spacegroup name	P 21 21 21
Unit cell lengths	62.380, 71.527, 120.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.590 - 1.640
R-factor	0.22668
Rwork	0.225
R-free	0.26907
RMSD bond length	0.014
RMSD bond angle	1.669
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.590	1.730
High resolution limit [Å]	1.640	1.640
Number of reflections	66390
<I/σ(I)>	10
Completeness [%]	97.4
Redundancy	15.12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	296	28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0