9KIX

Ni- Carbonic Anhydrase II pH 11.0 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	42.282, 41.244, 71.527
Unit cell angles	90.00, 103.98, 90.00

Refinement procedure

Resolution	30.000 - 1.200
R-factor	0.12133
Rwork	0.120
R-free	0.14602
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.031
RMSD bond angle	2.574
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	0.052	0.233
Rmeas	0.056	0.250
Rpim	0.021	0.089
Number of reflections	70905	3410
<I/σ(I)>	34.1	9.3
Completeness [%]	94.6	91.6
Redundancy	7.7	7.8
CC(1/2)	0.998	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	11	293	1.3 M sodium citrate, 50 mM Tris-HCl