6OTK

Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB10-596B

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 PILATUS3 6M
Wavelength(s)	0.86
Spacegroup name	P 1 21 1
Unit cell lengths	42.271, 41.433, 72.204
Unit cell angles	90.00, 103.60, 90.00

Refinement procedure

Resolution	39.768 - 1.123
R-factor	0.1687
Rwork	0.169
R-free	0.17310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.770	1.164
High resolution limit [Å]	1.123	1.124
Rmerge	0.050	0.750
Number of reflections	85803	6881
<I/σ(I)>	10.9
Completeness [%]	92.7
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	1.6M Sodium Citrate, 50mM Tris-HCl, pH 7.8