9KIR

Ni- Carbonic Anhydrase II pH 7.8 1.5 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	42.334, 41.305, 71.881
Unit cell angles	90.00, 104.01, 90.00

Refinement procedure

Resolution	30.000 - 1.200
R-factor	0.1225
Rwork	0.121
R-free	0.14329
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.031
RMSD bond angle	2.603
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	0.073	0.438
Rmeas	0.079	0.472
Rpim	0.029	0.173
Number of reflections	73226	3555
<I/σ(I)>	26.6	5.9
Completeness [%]	97.1	94.4
Redundancy	7.5	7.3
CC(1/2)	0.996	0.915

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