3KOK

Crystal structure of cobalt (II) human carbonic anhydrase II at pH 8.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	2008-04-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.366, 41.159, 72.062
Unit cell angles	90.00, 104.28, 90.00

Refinement procedure

Resolution	20.000 - 1.500
R-factor	0.22
Rwork	0.219
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.025
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.074	0.280
Number of reflections	36608
<I/σ(I)>	28	4
Completeness [%]	95.0	91
Redundancy	3.5	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	300	1.4 M sodium citrate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 300K