7RRF

Carbonic Anhydrase IX-mimic in complex with Beta-Galactose_2C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.194992
Spacegroup name	P 1 21 1
Unit cell lengths	42.070, 41.521, 72.210
Unit cell angles	90.00, 103.75, 90.00

Refinement procedure

Resolution	35.730 - 1.450
R-factor	0.1537
Rwork	0.153
R-free	0.16930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.730	35.730	1.470
High resolution limit [Å]	1.450	7.920	1.450
Rmerge	0.028	0.021	0.101
Rmeas	0.033	0.024	0.125
Rpim	0.017	0.013	0.073
Total number of observations	135413	941	2304
Number of reflections	39468	287	885
<I/σ(I)>	32.1	54.3	8.3
Completeness [%]	91.0	96.9	42.3
Redundancy	3.4	3.3	2.6
CC(1/2)	0.999	0.999	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.6 M sodium citrate, 50 mM Tris pH 7.8