6EEH

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	2017-08-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.571, 41.795, 72.889
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	29.371 - 1.629
R-factor	0.1609
Rwork	0.160
R-free	0.18710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	1.234
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	0.064	0.040	0.585
Rmeas	0.079	0.048	0.743
Rpim	0.045	0.026	0.451
Total number of observations	77621
Number of reflections	29132	1468	1387
<I/σ(I)>	11.5
Completeness [%]	93.0	89.2	88.1
Redundancy	2.7	2.8	2.5
CC(1/2)		0.993	0.582

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