4YXU

Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	42.437, 41.741, 72.239
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	41.129 - 1.080
R-factor	0.1451
Rwork	0.144
R-free	0.16330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cni
RMSD bond length	0.005
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1492))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.150
High resolution limit [Å]	1.080	1.080
Number of reflections	103099
<I/σ(I)>	12.07	2.64
Completeness [%]	98.0	95
Redundancy	3.28	3.18

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	2.5 uL of the protein solution (10 mg/ml hCAII in 50 mM Tris pH 7.8) were mixed with 2.5 uL of the well solution (2.7 M (NH4)SO4, 100 mM Tris, pH 7.8, saturated with p-chloromercurybenzoicacid) and placed as a hanging drop. Crystals appeared after several days. The crystals were soaked in 3.0 M (NH4)SO4, 100 mM Tris, pH 7.8, saturated with the inhibitor, for 1 day.