5DKQ
Crystal Structure of Calcium-loaded S100B bound to SBi4214
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.127092 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 63.485, 63.485, 48.275 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.427 - 1.591 |
R-factor | 0.2066 |
Rwork | 0.204 |
R-free | 0.22980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1mho |
RMSD bond length | 0.006 |
RMSD bond angle | 0.971 |
Data scaling software | Aimless (0.1.26) |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.430 | 38.430 | 1.620 |
High resolution limit [Å] | 1.590 | 8.710 | 1.590 |
Rmerge | 0.049 | 0.030 | 1.414 |
Rpim | 0.020 | 0.015 | 0.609 |
Total number of observations | 97324 | 532 | 4162 |
Number of reflections | 13794 | ||
<I/σ(I)> | 23.3 | 65 | 1.5 |
Completeness [%] | 99.9 | 96.1 | 99.3 |
Redundancy | 7.1 | 4.9 | 6.3 |
CC(1/2) | 0.999 | 0.997 | 0.517 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 25% Peg 3,350; 0.1M Bis-Tris, pH 7.5; 7.5mM CaCl2; 5% glycerol |