6EBE

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	2017-07-28
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.861, 41.811, 72.909
Unit cell angles	90.00, 104.56, 90.00

Refinement procedure

Resolution	32.383 - 1.880
R-factor	0.171
Rwork	0.168
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.009
RMSD bond angle	1.295
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	1.910
High resolution limit [Å]	1.880	5.100	1.880
Rmerge	0.095	0.028	0.592
Rmeas	0.118	0.034	0.747
Rpim	0.069	0.019	0.447
Total number of observations	44675
Number of reflections	18329	860	916
<I/σ(I)>	6.2
Completeness [%]	88.9	78.7	90.8
Redundancy	2.4	2.7	2.3
CC(1/2)		0.997	0.625

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, pH 7.8