6NLV

Selective inhibition of carbonic anhydrase IX activity, using compound SLC-149, displays limited anticancer effects in breast cancer cell lines

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9775
Spacegroup name	P 1 21 1
Unit cell lengths	41.719, 41.110, 71.546
Unit cell angles	90.00, 103.65, 90.00

Refinement procedure

Resolution	19.766 - 1.794
R-factor	0.2187
Rwork	0.217
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.010
RMSD bond angle	1.496
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	1.830
High resolution limit [Å]	1.800	4.860	1.800
Rmerge	0.078	0.036	0.204
Rmeas	0.099	0.045	0.259
Rpim	0.060	0.026	0.157
Total number of observations	51893
Number of reflections	21182	1076	887
<I/σ(I)>	7.4
Completeness [%]	95.2	91.7	80.9
Redundancy	2.4	2.5	2.1
CC(1/2)		0.997	0.896

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