1DJ5

CRYSTAL STRUCTURE OF R48A MUTANT OF CYTOCHROME C PEROXIDASE WITH N-HYDROXYGUANIDINE BOUND

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	1998-09-09
Detector	XENTRONICS
Spacegroup name	P 21 21 21
Unit cell lengths	105.480, 74.320, 44.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.930
RMSD bond length	0.006
RMSD bond angle	1.680
Data reduction software	XFIT
Data scaling software	X-GEN
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	7.700	2.020
High resolution limit [Å]	1.910	1.910
Rmerge	0.067	0.192
Number of reflections	23476
<I/σ(I)>	18.1
Completeness [%]	85.8	43.4
Redundancy	4.8	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	18 *	POTASSIUM PHOSPHATE, 2-METHYL-2,4-PENTANEDIOL, N-HYDROXYGUANIDINE, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	R48A	0.17 (mM)
2	1	reservoir	MPD	10 (%)
3	1	reservoir	potassium phosphate	40-60 (mM)