6TL6

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

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	152.902, 152.902, 171.584
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.090 - 2.150
R-factor	0.16249
Rwork	0.161
R-free	0.19505
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fe2
RMSD bond length	0.011
RMSD bond angle	1.726
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.806	2.181
High resolution limit [Å]	2.144	2.144
Rmerge	0.103	1.116
Number of reflections	82019	4095
<I/σ(I)>	14.5	2.1
Completeness [%]	100.0	99.9
Redundancy	10.7	10.8

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