8OMP

Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl AKI33

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-28
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	P 1 21 1
Unit cell lengths	42.160, 41.480, 72.070
Unit cell angles	90.00, 104.39, 90.00

Refinement procedure

Resolution	39.830 - 1.410
R-factor	0.16257
Rwork	0.161
R-free	0.18450
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6yzx
RMSD bond length	0.009
RMSD bond angle	1.558
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	1.450
High resolution limit [Å]	1.410	6.300	1.410
Rmerge	0.030	0.025	0.159
Rmeas	0.033	0.028	0.222
Number of reflections	39910	570	683
<I/σ(I)>	25.11
Completeness [%]	85.1
Redundancy	3.5
CC(1/2)	0.999	0.999	0.891

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