2AS2

cytochrome c peroxidase in complex with 2-iminopiperidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-10
Detector	ADSC QUANTUM 4
Wavelength(s)	1.11588
Spacegroup name	P 21 21 21
Unit cell lengths	50.929, 75.056, 106.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.450
R-factor	0.1343
Rwork	0.134
R-free	0.17700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ac4
RMSD bond length	0.012
RMSD bond angle	0.027
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.038
Number of reflections	72346
<I/σ(I)>	22.4
Completeness [%]	98.6	89.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K