6OE1

Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-13
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	42.336, 41.447, 72.073
Unit cell angles	90.00, 104.32, 90.00

Refinement procedure

Resolution	39.980 - 1.450
R-factor	0.14835
Rwork	0.147
R-free	0.16600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c7x
RMSD bond length	0.015
RMSD bond angle	1.957
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.057	0.147
Rpim	0.022	0.063
Number of reflections	39477	1476
<I/σ(I)>	21.5	8.3
Completeness [%]	91.6	69.6
Redundancy	7.2	5.9
CC(1/2)	0.999	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	200 nL 7 mg/mL protein + 200 nL reservoir (50 mM Tris, pH 8.0-8.2, 2.5-2.8 M ammonium sulfate)