9KI6

apo- Carbonic Anhydrase II pH 7.8 15 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	42.201, 41.426, 72.175
Unit cell angles	90.00, 104.15, 90.00

Refinement procedure

Resolution	30.000 - 1.200
R-factor	0.1175
Rwork	0.116
R-free	0.13841
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.032
RMSD bond angle	2.598
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	0.072	0.575
Rmeas	0.077	0.624
Rpim	0.029	0.238
Number of reflections	75700	3759
<I/σ(I)>	23.6	3.8
Completeness [%]	99.8	99.3
Redundancy	7.1	6.8
CC(1/2)	1.000	0.846

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