5LL8

Human Carbonic Anhydrase II in complex with aliphatic Benzenesulfonamide inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	113
Detector technology	PIXEL
Collection date	2015-10-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	42.280, 41.450, 71.980
Unit cell angles	90.00, 104.22, 90.00

Refinement procedure

Resolution	40.984 - 1.030
R-factor	0.1208
Rwork	0.120
R-free	0.14320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.450	1.090
High resolution limit [Å]	1.030	1.030
Rmerge		0.389
Number of reflections	114562
<I/σ(I)>	13.1	2.3
Completeness [%]	95.8	75.9
Redundancy	3.8	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	2.0 uL of protein solution (10.5 mg/mL in 50 mM Tris pH=7.8) were mixed with 2.0 uL of the well solution (2.7 M (NH4)2SO4, 100 mM Tris, pH=7.8, saturated with PCMB) and placed as hanging drop. Crystals appeared after several days. The crystals were soaked in 3.0 M (NH4)2SO4, 100 mM Tris, pH=7.8, saturated with inhibitor) for 1 day.