8OKP

Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor AKI_33

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-05
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.45187
Spacegroup name	P 1 21 1
Unit cell lengths	41.830, 41.200, 72.250
Unit cell angles	90.00, 103.77, 90.00

Refinement procedure

Resolution	39.470 - 1.250
R-factor	0.13324
Rwork	0.132
R-free	0.16515
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6yzx
RMSD bond length	0.010
RMSD bond angle	1.613
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.280
High resolution limit [Å]	1.250	5.600	1.250
Rmerge	0.034	0.020	0.383
Rmeas	0.038	0.022	0.522
Number of reflections	62780	796	2125
<I/σ(I)>	17.37
Completeness [%]	94.9
Redundancy	3.3
CC(1/2)	1.000	1.000	0.701

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