9KIU

Ni- Carbonic Anhydrase II pH 7.8 7.0 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	42.443, 41.343, 72.161
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	30.000 - 1.200
R-factor	0.11817
Rwork	0.117
R-free	0.13968
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.030
RMSD bond angle	2.377
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	0.077	0.431
Rmeas	0.083	0.463
Rpim	0.030	0.168
Number of reflections	72348	3500
<I/σ(I)>	18.9	5.5
Completeness [%]	95.1	92
Redundancy	7.6	7.5
CC(1/2)	0.997	0.917

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