4XJK
Crystal structure of Mn(II) Ca(II) Na(I) bound calprotectin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-04-22 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 2 1 |
| Unit cell lengths | 55.279, 49.239, 218.067 |
| Unit cell angles | 90.00, 94.07, 90.00 |
Refinement procedure
| Resolution | 49.239 - 1.760 |
| R-factor | 0.1859 |
| Rwork | 0.185 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ggf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.939 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.5.5) |
| Refinement software | PHENIX ((phenix.refine: dev_1760)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.820 |
| High resolution limit [Å] | 1.760 | 3.790 | 1.760 |
| Rmerge | 0.054 | 0.030 | 0.515 |
| Rmeas | 0.060 | 0.034 | 0.587 |
| Rpim | 0.026 | 0.015 | 0.275 |
| Total number of observations | 561814 | ||
| Number of reflections | 114052 | ||
| <I/σ(I)> | 6.8 | ||
| Completeness [%] | 97.7 | 98.1 | 88.9 |
| Redundancy | 4.9 | 5 | 4 |
| CC(1/2) | 0.999 | 0.847 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | PEG 4000, isopropanol, sodium citrate |
