7RNY

Carbonic Anhydrase II in complex with 3-ureido benzenesulfonamide derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-13
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	1.194992
Spacegroup name	P 1 21 1
Unit cell lengths	42.427, 41.271, 72.016
Unit cell angles	90.00, 104.22, 90.00

Refinement procedure

Resolution	35.530 - 1.290
R-factor	0.1547
Rwork	0.154
R-free	0.17400
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]	35.530	35.530	1.310
High resolution limit [Å]	1.290	7.080	1.290
Rmerge	0.055	0.040	0.208
Rmeas	0.066	0.047	0.272
Rpim	0.035	0.024	0.172
Total number of observations	185645	1295	3142
Number of reflections	57418	398	1403
<I/σ(I)>	16	28.9	4.6
Completeness [%]	94.6	98.6	47.2
Redundancy	3.2	3.3	2.2
CC(1/2)	0.998	0.997	0.924

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