1CCE

CONSTRUCTION OF A BIS-AQUO HEME ENZYME AND REPLACEMENT WITH EXOGENOUS LIGAND

Experimental procedure

Spacegroup name	P 21 21 21
Unit cell lengths	105.200, 74.300, 45.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 2.300
R-factor	0.19
Rwork	0.190
RMSD bond length	0.015
RMSD bond angle	3.100
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
High resolution limit [Å]	2.300 *
Rmerge	0.105 *
Total number of observations	86869 *
Number of reflections	17907 *
Completeness [%]	91.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6 *	4 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	potassium phosphate	0.10 (M)
3	1	drop	MPD	40 (%(v/v))
4	1	reservoir	MPD	30 (%(v/v))