5KPF
Crystal structure of cytochrome c - Phenyl-trisulfonatocalix[4]arene complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-07-16 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9786 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 34.417, 61.085, 173.403 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.351 - 1.698 |
R-factor | 0.1604 |
Rwork | 0.158 |
R-free | 0.20700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tyi |
RMSD bond length | 0.010 |
RMSD bond angle | 1.127 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 86.701 | 43.351 | 1.790 |
High resolution limit [Å] | 1.698 | 5.370 | 1.700 |
Rmerge | 0.058 | 1.214 | |
Rmeas | 0.152 | 0.063 | 1.315 |
Rpim | 0.057 | 0.025 | 0.499 |
Total number of observations | 145765 | 4853 | 19653 |
Number of reflections | 20722 | ||
<I/σ(I)> | 9.1 | 22 | 1.5 |
Completeness [%] | 99.7 | 99.9 | 98.1 |
Redundancy | 7 | 6.4 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 20 mM PEG 3350, 200 mM Ammonium Nitrate pH 6.3 cyt c-sclx4 seed (grown in 18% PEG 8000, 50 mM NaCl, 100 mM MgCl2, 50 mM NaOAc pH 5.6) |