5LJQ

Crystal structure of human carbonic anhydrase II in complex with the 4-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	42.371, 41.445, 72.216
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	30.000 - 1.050
R-factor	0.1343
Rwork	0.134
R-free	0.14850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.005
RMSD bond angle	1.176
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.445	41.445	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.061	0.036	0.579
Number of reflections	109788
<I/σ(I)>	12.61	41.61	2.07
Completeness [%]	97.1	99	86.1
Redundancy	4.75		3.77
CC(1/2)	0.999	0.998	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	1.5 M sodium citrate, Tris 50 mM