6OTI

Carbonic Anhydrase IX mimic complexed with ureic benzene sulfonamide MB9-561B

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	2019-04-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.86
Spacegroup name	P 1 21 1
Unit cell lengths	42.503, 41.603, 72.490
Unit cell angles	90.00, 103.45, 90.00

Refinement procedure

Resolution	29.323 - 2.000
R-factor	0.2019
Rwork	0.199
R-free	0.25430
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]	29.323	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.070	0.330
Number of reflections	16030	1625
<I/σ(I)>	7.64
Completeness [%]	94.3
Redundancy	1.9

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