9KJ2

Cu- Carbonic Anhydrase II pH 7.8 2.5 atm CO2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2020-11-03
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	42.174, 41.239, 71.949
Unit cell angles	90.00, 104.10, 90.00

Refinement procedure

Resolution	30.000 - 1.200
R-factor	0.12172
Rwork	0.121
R-free	0.14465
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.033
RMSD bond angle	2.665
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.069	0.482
Rmeas	0.074	0.518
Rpim	0.027	0.189
Number of reflections	71904	3478
<I/σ(I)>	29.8	4.6
Completeness [%]	95.7	93
Redundancy	7.5	7.5
CC(1/2)	0.997	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.3 M sodium citrate, 50 mM Tris-HCl