8OGE

Structure of cobalt(II) substituted double mutant human carbonic anhydrase II bound to thiocyanate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.608
Spacegroup name	P 1 21 1
Unit cell lengths	42.185, 41.343, 72.530
Unit cell angles	90.00, 104.47, 90.00

Refinement procedure

Resolution	40.850 - 1.460
R-factor	0.1364
Rwork	0.135
R-free	0.16230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	2.036
Data reduction software	TRUNCATE
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.850	1.520
High resolution limit [Å]	1.460	1.460
Rmerge	0.047	0.136
Number of reflections	60302	749
<I/σ(I)>	22.87
Completeness [%]	84.1
Redundancy	2.9
CC(1/2)	0.997	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	100 mM HEPES, 2.9 M Ammonium Sulfate, 1 mM 4-hidroxymercuric benzoic acid sodium salt