6NM0

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	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	42.562, 41.529, 72.027
Unit cell angles	90.00, 104.27, 90.00

Refinement procedure

Resolution	30.625 - 1.440
R-factor	0.1671
Rwork	0.166
R-free	0.18030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.010
RMSD bond angle	1.849
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHENIX
Refinement software	PHENIX (1.10pre_2097)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.970	38.970	2.690
High resolution limit [Å]	1.440	8.940	2.580
Rmerge	0.061	0.033	1.000
Rmeas	0.075	0.039	1.290
Rpim	0.042	0.021	0.802
Number of reflections	39673	647	2187
<I/σ(I)>	8.9
Completeness [%]	91.9	98.3	73
Redundancy	2.7	3.2	1.9
CC(1/2)	0.997	0.997	0.777

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