4CVJ

Neutron Structure of Compound I intermediate of Cytochrome c Peroxidase - Deuterium exchanged 100 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-01
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.190, 75.830, 107.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.225 - 2.501
R-factor	0.1914
Rwork	0.187
R-free	0.27200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.261
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE: 1.7.3_928))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.590	2.250
High resolution limit [Å]	2.180	2.500	2.180
Rmerge	0.074	0.428	0.428
Number of reflections	22053
<I/σ(I)>	16.5	1.5	5.9
Completeness [%]	99.3	71.8	94.9
Redundancy	4.7	1.7	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6		PH 6.0
1		6		PH 6.0