9KIJ

Co- Carbonic Anhydrase II pH 7.8 5.0 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	42.272, 41.293, 72.119
Unit cell angles	90.00, 104.08, 90.00

Refinement procedure

Resolution	30.000 - 1.200
R-factor	0.12268
Rwork	0.121
R-free	0.14748
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.030
RMSD bond angle	2.564
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	0.635
Rmeas	0.082	0.683
Rpim	0.030	0.249
Number of reflections	73131	3529
<I/σ(I)>	21.6	3.8
Completeness [%]	96.7	94.4
Redundancy	7.5	7.4
CC(1/2)	0.992	0.839

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