7ZWB

human Carbonic Anhydrase II in complex with 4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-16
Detector	PSI JUNGFRAU 4M
Wavelength(s)	1.0399
Spacegroup name	P 1 21 1
Unit cell lengths	42.527, 41.257, 72.111
Unit cell angles	90.00, 104.61, 90.00

Refinement procedure

Resolution	29.136 - 1.480
Rwork	0.201
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fik
RMSD bond length	0.010
RMSD bond angle	1.698
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.136	1.580
High resolution limit [Å]	1.480	1.480
Rmerge	0.132	0.661
Rmeas	0.167	0.835
Number of reflections	38457	6720
<I/σ(I)>	4.27	1.02
Completeness [%]	94.6	93.6
Redundancy	2.55	2.45
CC(1/2)	0.976	0.568

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.5 M sodium citrate, 0.1 M Tris pH 8.0