2IA8

Kinetic and Crystallographic Studies of a Redesigned Manganese-Binding Site in Cytochrome c Peroxidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	95
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	44.192, 52.612, 136.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.480
R-factor	0.2119
R-free	0.24710
Structure solution method	AB INITIO
RMSD bond length	0.009
RMSD bond angle	0.025
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.480	1.480
Rmerge	0.052	0.344
Number of reflections	53542
Completeness [%]	95.0
Redundancy	11.7	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	1.0 M hexanediol in 0.1 M sodium acetate trihydrate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K