6FE2

Three dimensional structure of human carbonic anhydrase IX

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	2016-04-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	H 3
Unit cell lengths	152.670, 152.670, 170.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.700 - 1.870
R-factor	0.17337
Rwork	0.172
R-free	0.19894
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iai
RMSD bond length	0.010
RMSD bond angle	1.376
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.700	1.970
High resolution limit [Å]	1.870	1.870
Rmerge	0.052	0.476
Number of reflections	121775	17762
<I/σ(I)>	9.9	2
Completeness [%]	99.3	99.1
Redundancy	2.7	2.7

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)