1STQ

Cyrstal Structure of Cytochrome c Peroxidase Mutant: CcPK2M3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-07-11
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	106.788, 75.692, 51.281
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.820
R-factor	0.2003
Rwork	0.192
R-free	0.21612
Structure solution method	rigid body refinement with wild-type structure
Starting model (for MR)	CcPK2
RMSD bond length	0.006
RMSD bond angle	2.377
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.850
High resolution limit [Å]	1.820	1.820
Rmerge	0.044	0.133
Number of reflections	37935
<I/σ(I)>	34.1	13.85
Completeness [%]	99.3	93.7
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	MPD, Potassium Phosphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K