6EEO

Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2017-07-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.590, 41.940, 72.756
Unit cell angles	90.00, 104.08, 90.00

Refinement procedure

Resolution	18.968 - 1.719
R-factor	0.1745
Rwork	0.173
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.009
RMSD bond angle	1.596
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10pre_2097)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.750
High resolution limit [Å]	1.720	4.650	1.720
Rmerge	0.061	0.049	0.401
Rmeas	0.070	0.057	0.506
Rpim	0.035	0.029	0.302
Total number of observations	100622
Number of reflections	26523	1394	1157
<I/σ(I)>	13.6
Completeness [%]	99.2	100	86.2
Redundancy	3.8	3.9	2.6
CC(1/2)		0.994	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	1.6 M Sodium citrate, 50 mM Tris-HCl