8DJ9

Carbonic Anhydrase II in complex with Ibuprofen

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	2019-01-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	42.690, 41.711, 72.287
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	35.840 - 1.540
R-factor	0.1441
Rwork	0.143
R-free	0.16880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.900	1.595
High resolution limit [Å]	1.540	1.540
Rmerge	0.255	0.439
Rmeas	0.301	0.544
Rpim	0.159	0.315
Number of reflections	35625	3017
<I/σ(I)>	18.56	2.32
Completeness [%]	96.8
Redundancy	3.4
CC(1/2)	0.854	0.911

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 pH 7.8