6ZR9

The crystal structure of the complex of hCAVII with 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-29
Detector	RIGAKU
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	66.810, 88.600, 44.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.400 - 2.050
Rwork	0.196
R-free	0.24110
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.486
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.053	0.024	0.375
Rmeas	0.061	0.026	0.503
Rpim	0.029	0.011	0.330
Total number of observations	61105
Number of reflections	16529	933	739
<I/σ(I)>	16.9
Completeness [%]	95.8	97.1	88
Redundancy	3.7	5	1.8
CC(1/2)		1.000	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	25% PEG 3350, 0.2 M Ammonium acetate, 0.1 M Tris-HCl (pH 8.5)