6RG4

Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(2-benzyl-4-methylpiperazin-1-yl)benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.827
Spacegroup name	P 1 21 1
Unit cell lengths	42.370, 41.299, 71.936
Unit cell angles	90.00, 104.38, 90.00

Refinement procedure

Resolution	41.080 - 1.250
R-factor	0.1577
Rwork	0.156
R-free	0.20020
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.015
RMSD bond angle	2.008
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.080	41.080	1.330
High resolution limit [Å]	1.250	3.520	1.250
Rmerge	0.058	0.032	0.992
Rmeas	0.069	0.038	1.189
Total number of observations	220412
Number of reflections	66147	3077	11156
<I/σ(I)>	9.39	30.9	0.79
Completeness [%]	99.1	99.1	99.1
Redundancy	3.332	3.314	3.227
CC(1/2)	0.998	0.998	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	286	1.6 sodium citrate