7NC4

Crystal structure of human carbonic anhydrase VII (hCA VII) in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	66.120, 89.370, 44.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.100 - 1.600
Rwork	0.196
R-free	0.21400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6g4t
RMSD bond length	0.008
RMSD bond angle	1.527
Data reduction software	HKL-2000
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.057	0.032	0.638
Rmeas	0.059	0.033	0.668
Rpim	0.017	0.010	0.195
Total number of observations	427051
Number of reflections	35392	1943	1731
<I/σ(I)>	13.2
Completeness [%]	100.0	99.9	99.9
Redundancy	12.1	11.5	11.5
CC(1/2)		0.999	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% PEG 3350, 0.2 M Sodium Acetate, 0.1 M Tris-HCl pH 8.5