6EEA

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	2017-08-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.586, 41.884, 72.785
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	29.407 - 1.630
R-factor	0.1734
Rwork	0.172
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	1.458
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]	50.000	50.000	1.660
High resolution limit [Å]	1.630	4.420	1.630
Rmerge	0.063	0.047	0.466
Rmeas	0.077	0.056	0.570
Rpim	0.043	0.031	0.327
Total number of observations	86631
Number of reflections	29170	1613	1370
<I/σ(I)>	13.5
Completeness [%]	93.1	97.9	88
Redundancy	3	2.9	2.9
CC(1/2)		0.991	0.725

Crystallization Conditions

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