6RHJ

Crystal structure of human carbonic anhydrase isozyme II with 4-(4-benzyl-1,4-diazepane-1-carbonyl)benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	42.370, 41.370, 71.760
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	69.490 - 1.440
R-factor	0.17718
Rwork	0.176
R-free	0.20089
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fik
RMSD bond length	0.013
RMSD bond angle	1.870
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.490	1.470
High resolution limit [Å]	1.440	1.440
Rmeas	0.095	0.282
Number of reflections	43292	2186
<I/σ(I)>	7.2	2.2
Completeness [%]	99.4
Redundancy	2.7	2.3
CC(1/2)	0.989	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	296	1.6 sodium citrate