6QN2

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

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	152.640, 152.640, 172.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	76.320 - 1.950
R-factor	0.21481
Rwork	0.213
R-free	0.25328
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fe2
RMSD bond length	0.009
RMSD bond angle	1.712
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.320	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.145	0.581
Number of reflections	109432	15964
<I/σ(I)>	6.2	2.6
Completeness [%]	100.0	100
Redundancy	5.2	5.2

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)