6ZDY
Crystal structure of WT murine S100A9 bound to calcium and zinc
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-10 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.27 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 72.840, 40.620, 53.090 |
Unit cell angles | 90.00, 125.00, 90.00 |
Refinement procedure
Resolution | 43.489 - 1.450 |
R-factor | 0.1769 |
Rwork | 0.176 |
R-free | 0.19950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1irj |
RMSD bond length | 0.004 |
RMSD bond angle | 0.720 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.489 | 43.489 | 1.510 |
High resolution limit [Å] | 1.450 | 20.000 | 1.450 |
Rmerge | 0.054 | 0.061 | 0.710 |
Rmeas | 0.059 | 0.071 | 0.782 |
Total number of observations | 141507 | ||
Number of reflections | 22267 | 11 | 2406 |
<I/σ(I)> | 14.57 | 26.26 | 1.93 |
Completeness [%] | 97.6 | 91.7 | 92.8 |
Redundancy | 6.355 | 3.909 | 5.613 |
CC(1/2) | 0.998 | 0.991 | 0.904 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 0.2 M ammonium sulfate, 4 mM spermine tetrahydrochloride, 50 mM Bis-Tris, 45% MPD |