8CR0

Crystal structure of human carbonic anhydrase II in complex with a triazolyl benzoxaborole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	42.402, 41.349, 71.996
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	35.600 - 1.220
R-factor	0.14475
Rwork	0.144
R-free	0.17862
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6sds
RMSD bond length	0.009
RMSD bond angle	1.540
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.240
High resolution limit [Å]	1.220	3.310	1.220
Rmerge	0.065	0.026	0.458
Rmeas	0.071	0.028	0.554
Rpim	0.029	0.011	0.304
Number of reflections	71320	3751	2996
<I/σ(I)>	13.1		2.3
Completeness [%]	98.7	99.9	83.5
Redundancy	5.5	6.1	2.9
CC(1/2)	0.999	0.999	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.3 M sodium citrate, 60 mM Tris-HCl