3E2N

Engineering ascorbate peroxidase activity into cytochrome c peroxidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-16
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	106.783, 74.494, 50.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.300
R-factor	0.1812
Rwork	0.181
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zby
RMSD bond length	0.015
RMSD bond angle	0.028
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	SHELXD
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.270
High resolution limit [Å]	1.250	1.250
Rmerge		0.550
Number of reflections	92280
<I/σ(I)>	11	2.5
Completeness [%]	96.3	93.1
Redundancy	4.4	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	298	22% 2-methyl-2,4-pentanediol (MPD), 0.05M Tris-phosphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K