8PHM

Oxalate-bound cobalt(II) human carbonic anhydrase II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-22
Detector	Bruker PHOTON III
Wavelength(s)	1.541
Spacegroup name	P 1 21 1
Unit cell lengths	41.910, 41.210, 71.710
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	26.560 - 1.450
R-factor	0.166
Rwork	0.164
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.037
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.560	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.070	0.380
Rpim	0.030	0.280
Number of reflections	73275	4150
<I/σ(I)>	16.4	2.3
Completeness [%]	99.7
Redundancy	4
CC(1/2)	0.990	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.9M Ammonium sulfate.