6G9U

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	152.380, 152.380, 171.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	76.190 - 1.750
R-factor	0.16871
Rwork	0.168
R-free	0.18895
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fl4
RMSD bond length	0.009
RMSD bond angle	1.401
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.190	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.055	0.502
Number of reflections	146413	20906
<I/σ(I)>	9.3	2
Completeness [%]	97.6	95.5
Redundancy	3	2.9

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)