7RRE

Carbonic Anhydrase II in complex with Beta-Galactose-2C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.194992
Spacegroup name	P 1 21 1
Unit cell lengths	42.433, 41.354, 72.038
Unit cell angles	90.00, 104.27, 90.00

Refinement procedure

Resolution	35.580 - 1.440
R-factor	0.1477
Rwork	0.147
R-free	0.16740
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]	35.580	35.580	1.470
High resolution limit [Å]	1.440	7.910	1.440
Rmerge	0.030	0.021	0.095
Rmeas	0.036	0.025	0.125
Rpim	0.019	0.013	0.080
Total number of observations	138481	941	2144
Number of reflections	41703	293	1047
<I/σ(I)>	26.1	50.5	6.5
Completeness [%]	95.5	97.9	49.1
Redundancy	3.3	3.2	2
CC(1/2)	0.999	0.999	0.982

Crystallization Conditions

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