4PE4
Crystal Structure of Calcium-loaded S100B bound to SC1475
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-01-25 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.97950 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 35.015, 58.087, 47.891 |
Unit cell angles | 90.00, 111.23, 90.00 |
Refinement procedure
Resolution | 35.396 - 2.178 |
R-factor | 0.2133 |
Rwork | 0.209 |
R-free | 0.25140 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.304 |
Data scaling software | SCALA (3.3.20) |
Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.396 | 35.396 | 2.300 |
High resolution limit [Å] | 2.177 | 6.890 | 2.180 |
Rmerge | 0.030 | 0.461 | |
Rmeas | 0.061 | ||
Rpim | 0.033 | 0.019 | 0.292 |
Total number of observations | 30768 | 947 | 4167 |
Number of reflections | 9152 | ||
<I/σ(I)> | 11.6 | 30.8 | 2.3 |
Completeness [%] | 96.7 | 95.2 | 91.7 |
Redundancy | 3.4 | 3.2 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 295 | 40% 2-methyl-2,4-pentanediol, 0.1M Bis-Tris, 7.5mM CaCl2, 4mM SC1475 |