1EF2

CRYSTAL STRUCTURE OF MANGANESE-SUBSTITUTED KLEBSIELLA AEROGENES UREASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	298
Detector technology	AREA DETECTOR
Detector	ADSC
Spacegroup name	I 21 3
Unit cell lengths	170.800, 170.800, 170.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.500
Rwork	0.172
Data scaling software	SCALEPACK
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.108	0.322
Number of reflections	27559
Completeness [%]	99.0
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	lithium sulfate, HEPES, EDTA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES	100 (mM)
2	1	reservoir		1.6 (M)