8OKT

Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor VK42

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-22
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54187
Spacegroup name	P 1 21 1
Unit cell lengths	41.780, 41.140, 71.900
Unit cell angles	90.00, 103.79, 90.00

Refinement procedure

Resolution	40.580 - 1.500
R-factor	0.15831
Rwork	0.157
R-free	0.17752
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6yzx
RMSD bond length	0.011
RMSD bond angle	1.593
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.037	0.018	0.681
Rmeas	0.044	0.020	0.918
Number of reflections	35718	461	2218
<I/σ(I)>	21.17
Completeness [%]	93.4
Redundancy	3
CC(1/2)	0.985	0.999	0.077

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	1.6 M sodium citrate, 50 mM Tris-H2SO4