9L2X

Zn-Carbonic Anhydrase II complexed with 3NPA under 15 atm CO2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8856
Spacegroup name	P 1 21 1
Unit cell lengths	41.971, 41.275, 72.041
Unit cell angles	90.00, 104.06, 90.00

Refinement procedure

Resolution	30.000 - 1.140
R-factor	0.12206
Rwork	0.121
R-free	0.15243
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.032
RMSD bond angle	2.738
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	1.160
High resolution limit [Å]	1.140	1.140
Rmerge	0.046	0.305
Rmeas	0.050	0.331
Rpim	0.019	0.125
Number of reflections	83043	4013
<I/σ(I)>	41.6	6.7
Completeness [%]	95.1	92.4
Redundancy	6.8	6.8
CC(1/2)	1.000	0.941

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