5PXU
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 54)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-04-02 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 127.740, 45.410, 83.310 |
Unit cell angles | 90.00, 102.33, 90.00 |
Refinement procedure
Resolution | 40.690 - 1.760 |
R-factor | 0.2404 |
Rwork | 0.237 |
R-free | 0.30220 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4ptb |
RMSD bond length | 0.018 |
RMSD bond angle | 1.739 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.690 | 40.690 | 1.810 |
High resolution limit [Å] | 1.760 | 7.870 | 1.760 |
Rmerge | 0.150 | 0.038 | 0.763 |
Rmeas | 0.181 | 0.046 | 0.920 |
Rpim | 0.100 | 0.026 | 0.506 |
Total number of observations | 138796 | 1635 | 10941 |
Number of reflections | 43724 | ||
<I/σ(I)> | 12.6 | 48.4 | 1.9 |
Completeness [%] | 94.1 | 91.4 | 97.1 |
Redundancy | 3.2 | 3.1 | 3.3 |
CC(1/2) | 0.983 | 0.998 | 0.558 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |