4XVA

Crystal structure of wild type cytochrome c peroxidase

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	2012-09-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	P 21 21 21
Unit cell lengths	84.110, 104.760, 185.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.630 - 2.660
R-factor	0.235
Rwork	0.233
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.394
Data reduction software	xia2 (0.3.3.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.630	2.730
High resolution limit [Å]	2.660	2.660
Rmerge	0.083	0.701
Number of reflections	47484
<I/σ(I)>	12.3	2.1
Completeness [%]	99.6	97.9
Redundancy	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	283	Compound soaked into crystal grown in equal volume of 500mM MES buffer and 25% MPD