9KIE

Zn- Carbonic Anhydrase II pH 11.0 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	42.052, 41.188, 71.824
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	28.980 - 1.200
R-factor	0.1218
Rwork	0.120
R-free	0.14776
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.032
RMSD bond angle	2.681
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	0.076	0.525
Rmeas	0.081	0.564
Rpim	0.030	0.205
Number of reflections	72393	3504
<I/σ(I)>	27.5	4.2
Completeness [%]	96.7	94.2
Redundancy	7.5	7.4
CC(1/2)	1.000	0.902

Crystallization Conditions

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