7POM

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	H 3
Unit cell lengths	152.660, 152.660, 171.590
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.010 - 1.980
R-factor	0.178
Rwork	0.176
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fe2
RMSD bond length	0.010
RMSD bond angle	1.610
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.010	2.080
High resolution limit [Å]	1.980	1.980
Rmerge	0.081	0.543
Number of reflections	101441	15100
<I/σ(I)>	6.7	2
Completeness [%]	97.0	98.7
Redundancy	2.7	2.8

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