7RNZ

Carbonic Anhydrase II in complex with 4-ureido benzenesulfonamide derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.977500
Spacegroup name	P 1 21 1
Unit cell lengths	42.364, 41.357, 72.071
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	32.100 - 1.300
R-factor	0.159
Rwork	0.158
R-free	0.18360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.100	32.100	1.320
High resolution limit [Å]	1.300	7.110	1.300
Rmerge	0.076	0.046	0.641
Rmeas	0.083	0.050	0.725
Rpim	0.032	0.020	0.326
Total number of observations	379051	2353	11606
Number of reflections	58865	398	2582
<I/σ(I)>	13.1	32.7	2.1
Completeness [%]	98.1	99	87.8
Redundancy	6.4	5.9	4.5
CC(1/2)	0.998	0.998	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.6 M sodium citrate, 50 mM tris base