9LDP

Zn-Carbonic Anhydrase II soaked with 3NT 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	41.787, 41.202, 71.952
Unit cell angles	90.00, 104.08, 90.00

Refinement procedure

Resolution	28.911 - 1.140
Rwork	0.152
R-free	0.17500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.062
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.8.0430)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.160
High resolution limit [Å]	1.140	1.140
Rmerge	0.054	0.378
Rmeas	0.058	0.412
Rpim	0.022	0.160
Number of reflections	85689	4251
<I/σ(I)>	34.8	4.5
Completeness [%]	98.8	98.9
Redundancy	6.3	6.2
CC(1/2)	0.998	0.903

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