8OLK

Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl 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	2021-04-30
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.45187
Spacegroup name	P 1 21 1
Unit cell lengths	42.150, 41.340, 72.140
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	35.580 - 1.270
R-factor	0.13755
Rwork	0.136
R-free	0.16888
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.537
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	1.300
High resolution limit [Å]	1.270	5.670	1.270
Rmerge	0.030	0.023	0.152
Rmeas	0.034	0.025	0.212
Number of reflections	60710	768	1921
<I/σ(I)>	18.71
Completeness [%]	94.9
Redundancy	2.9
CC(1/2)	0.999	0.999	0.943

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