8OKG

Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor AKI_13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-29
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.45187
Spacegroup name	P 1 21 1
Unit cell lengths	41.920, 41.230, 72.400
Unit cell angles	90.00, 103.94, 90.00

Refinement procedure

Resolution	39.590 - 1.450
R-factor	0.16888
Rwork	0.168
R-free	0.18121
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	2.284
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	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.065	0.030	0.831
Rmeas	0.072	0.032	1.090
Number of reflections	39646	514	1595
<I/σ(I)>	14.39
Completeness [%]	92.5
Redundancy	4.9
CC(1/2)	0.999	0.999	0.484

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