6LV6

Ni- Carbonic Anhydrase II pH 7.8 20 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	2019-12-17
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	42.395, 41.365, 72.127
Unit cell angles	90.00, 104.01, 90.00

Refinement procedure

Resolution	30.000 - 1.200
Rwork	0.112
R-free	0.13800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yuk
RMSD bond length	0.029
RMSD bond angle	2.382
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.8.0124)
Refinement software	REFMAC (5.8.0124 2015/06/02)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.072	0.377
Rmeas	0.077	0.405
Rpim	0.028	0.148
Number of reflections	72523	3500
<I/σ(I)>	23.1	7.2
Completeness [%]	95.4	92.1
Redundancy	7.6	7.5
CC(1/2)	0.995	0.939

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