6SG0

Atomic resolution structure of Human Carbonic Anhydrase II in complex with furosemide

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	2018-10-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.885
Spacegroup name	P 1 21 1
Unit cell lengths	42.397, 41.752, 72.211
Unit cell angles	90.00, 104.44, 90.00

Refinement procedure

Resolution	40.030 - 1.130
R-factor	0.1266
Rwork	0.126
R-free	0.14500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	0.934
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.752	1.200
High resolution limit [Å]	1.127	1.130
Number of reflections	91927	14411
<I/σ(I)>	15.27	3.57
Completeness [%]	99.4
Redundancy	7.04
CC(1/2)	0.999	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Sodium citrate 1.4 M, TRIS 0.1, saturated with para-Chloromercuribenzoic acid