8CO0

Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97776
Spacegroup name	H 3
Unit cell lengths	152.951, 152.951, 172.438
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.930 - 2.300
R-factor	0.16307
Rwork	0.160
R-free	0.21231
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.715
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.930	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.115	0.834
Number of reflections	66667	4658
<I/σ(I)>	8.9	1.5
Completeness [%]	99.5	94.1
Redundancy	5.9	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	294	CRYSTALLIZATION CONDITIONS: 1.0 M DI-AMMONIUM HYDROGEN PHOSPHATE, 0.1 M SODIUM ACETATE PH 4.5, PROTEIN 10 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K