6G98

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	2018-01-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	H 3
Unit cell lengths	152.390, 152.390, 171.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	76.190 - 2.470
R-factor	0.17122
Rwork	0.169
R-free	0.20944
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fl4
RMSD bond length	0.010
RMSD bond angle	1.453
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.190	2.600
High resolution limit [Å]	2.470	2.470
Rmerge	0.166	0.811
Number of reflections	53252	7751
<I/σ(I)>	7.7	2
Completeness [%]	99.8	99.6
Redundancy	4.9	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	294	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)