8OGD

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER IMUS MICROFOCUS
Temperature [K]	100
Detector technology	CMOS
Collection date	2020-07-30
Detector	BRUKER PHOTON 100
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.028, 41.333, 72.250
Unit cell angles	90.00, 104.43, 90.00

Refinement procedure

Resolution	23.770 - 1.750
R-factor	0.1725
Rwork	0.171
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.568
Data reduction software	careless
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.770	1.813
High resolution limit [Å]	1.750	1.750
Rmerge	0.071
Number of reflections	24493	2410
<I/σ(I)>	11.44
Completeness [%]	99.8
Redundancy	1.9
CC(1/2)	0.993	0.659

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-hydroxymercuric benzoic acid sodium salt.