6ECZ

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	2017-07-09
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.880, 41.884, 72.905
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	29.488 - 2.210
R-factor	0.1669
Rwork	0.164
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.009
RMSD bond angle	1.408
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	2.250
High resolution limit [Å]	2.210	6.000	2.210
Rmerge	0.143	0.045	0.673
Rmeas	0.167	0.053	0.783
Rpim	0.085	0.028	0.399
Total number of observations	46631
Number of reflections	12387	664	564
<I/σ(I)>	5.4
Completeness [%]	96.8	98.1	93.7
Redundancy	3.8	3.5	3.8
CC(1/2)		0.995	0.725

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