4CVI

Neutron Structure of Ferric Cytochrome c Peroxidase - Deuterium exchanged at room temperature

Experimental procedure

Source type	SEALED TUBE
Source details	Xenocs GeniX 3D Cu HF
Temperature [K]	290
Detector technology	IMAGE PLATE
Collection date	2013-10-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.700, 76.800, 107.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.840 - 2.407
R-factor	0.1826
Rwork	0.176
R-free	0.24330
RMSD bond length	0.012
RMSD bond angle	1.349
Data reduction software	LAUEGEN
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE: 1.7.3_928))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.800	2.530	2.150
High resolution limit [Å]	2.100	2.400	2.100
Rmerge	0.061	0.194	0.243
Number of reflections	24307
<I/σ(I)>	14.6	4.4	4.6
Completeness [%]	94.7	48	97.3
Redundancy	3.5	2.4	2.4

Crystallization Conditions

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