6QN6

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	152.192, 152.192, 172.327
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.900 - 2.250
R-factor	0.17316
Rwork	0.171
R-free	0.21718
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fe2
RMSD bond length	0.010
RMSD bond angle	1.749
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.000	2.181
High resolution limit [Å]	2.144	2.144
Rmerge	0.125	2.282
Number of reflections	81681	4078
<I/σ(I)>	8.2	0.8
Completeness [%]	100.0	100
Redundancy	5.9	6

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)