6ZR8

The crystal structure of 2-(4-Benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-10
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.260, 41.330, 71.640
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	26.600 - 1.790
Rwork	0.164
R-free	0.19910
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.010
RMSD bond angle	1.575
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	1.830
High resolution limit [Å]	1.790	4.880	1.800
Rmerge	0.053	0.023	0.206
Rmeas	0.059	0.025	0.244
Rpim	0.024	0.009	0.127
Number of reflections	21893	1185	949
<I/σ(I)>	26.6
Completeness [%]	96.9	99.1	86.9
Redundancy	4.8	6.7	3.3
CC(1/2)		1.000	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.2 M Sodium Citrate, 0.1 M Tris-HCl pH 8.5