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 |