8Q19

The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-05
Detector	MARRESEARCH
Wavelength(s)	0.97898
Spacegroup name	H 3
Unit cell lengths	152.860, 152.860, 171.790
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.840 - 2.630
R-factor	0.16984
Rwork	0.167
R-free	0.23373
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.569
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.980	2.770
High resolution limit [Å]	2.630	2.630
Rmerge	0.104	0.428
Number of reflections	43596	6352
<I/σ(I)>	7.1	2
Completeness [%]	98.1	97.8
Redundancy	2.3

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 9 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K