6UX1

Carbonic Anhydrase II Complexed with Salicylic Acid

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	2018-12-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	42.427, 41.304, 72.028
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	35.549 - 1.360
R-factor	0.1549
Rwork	0.154
R-free	0.16680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHENIX
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.550	35.550	1.380
High resolution limit [Å]	1.355	7.420	1.360
Rmerge	0.068	0.038	0.787
Rmeas	0.081	0.044	1.023
Rpim	0.044	0.023	0.643
Total number of observations		1229	2451
Number of reflections	49544	355	1345
<I/σ(I)>	5.9	13.3	0.7
Completeness [%]	94.1	99.4	51.2
Redundancy	3	3.5	1.8
CC(1/2)	0.996	0.997	0.328

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	1.6M NaCitrate 50mM Tris pH 7.8