4PDZ
Crystal Structure of Calcium-loaded S100B bound to SBi4172
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 | 2013-03-14 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.97920 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 34.988, 57.119, 47.998 |
Unit cell angles | 90.00, 110.97, 90.00 |
Refinement procedure
Resolution | 35.260 - 1.730 |
R-factor | 0.23 |
Rwork | 0.228 |
R-free | 0.26790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1mho |
RMSD bond length | 0.024 |
RMSD bond angle | 1.372 |
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] | 35.260 | 35.260 | 1.820 |
High resolution limit [Å] | 1.730 | 5.470 | 1.730 |
Rmerge | 0.026 | 0.452 | |
Rmeas | 0.046 | ||
Rpim | 0.025 | 0.018 | 0.296 |
Total number of observations | 55396 | 1892 | 8136 |
Number of reflections | 17118 | ||
<I/σ(I)> | 13.8 | 35.2 | 2.4 |
Completeness [%] | 92.6 | 94.1 | 94.2 |
Redundancy | 3.2 | 3.2 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 20% 2-methyl-2,4-pentanediol, 0.1M Hepes, 7.5mM CaCl2 |