5PX4
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 28)
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 | 127.681, 45.392, 83.333 |
Unit cell angles | 90.00, 102.06, 90.00 |
Refinement procedure
Resolution | 28.470 - 1.450 |
R-factor | 0.1834 |
Rwork | 0.182 |
R-free | 0.20790 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4ptb |
RMSD bond length | 0.025 |
RMSD bond angle | 2.183 |
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] | 28.470 | 28.470 | 1.490 |
High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
Rmerge | 0.059 | 0.037 | 0.735 |
Rmeas | 0.070 | 0.044 | 0.876 |
Rpim | 0.037 | 0.024 | 0.469 |
Total number of observations | 275599 | 3164 | 19695 |
Number of reflections | 80024 | ||
<I/σ(I)> | 12.4 | 38.6 | 1.7 |
Completeness [%] | 96.4 | 95.3 | 94.6 |
Redundancy | 3.4 | 3.3 | 3.4 |
CC(1/2) | 0.998 | 0.998 | 0.696 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |