6PDV

Cu-Carbonic Anhydrase II, A Nitrite Reductase

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 PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	41.230, 42.400, 72.010
Unit cell angles	90.00, 104.25, 90.00

Refinement procedure

Resolution	36.237 - 1.230
R-factor	0.1571
Rwork	0.157
R-free	0.17450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.240	36.240	1.200
High resolution limit [Å]	1.180	6.370	1.180
Rmerge	0.088	0.062	0.738
Rmeas	0.096	0.068	0.924
Rpim	0.038	0.027	0.544
Total number of observations	391230	3394	5219
Number of reflections	50399	554	2009
<I/σ(I)>	11.5	23	0.9
Completeness [%]	95.0	99.5	50.1
Redundancy	5.2	6.1	2.6
CC(1/2)	0.998	0.996	0.577

Crystallization Conditions

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