5PZA
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 106)
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 | 127.900, 45.570, 83.680 |
Unit cell angles | 90.00, 101.90, 90.00 |
Refinement procedure
Resolution | 31.290 - 1.590 |
R-factor | 0.1751 |
Rwork | 0.173 |
R-free | 0.20670 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4ptb |
RMSD bond length | 0.023 |
RMSD bond angle | 1.985 |
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] | 31.290 | 31.290 | 1.630 |
High resolution limit [Å] | 1.590 | 7.110 | 1.590 |
Rmerge | 0.042 | 0.027 | 0.593 |
Rmeas | 0.049 | 0.032 | 0.692 |
Rpim | 0.025 | 0.017 | 0.354 |
Total number of observations | 214105 | 2613 | 16323 |
Number of reflections | 57636 | ||
<I/σ(I)> | 17.9 | 62.5 | 2.2 |
Completeness [%] | 90.8 | 95.5 | 93.3 |
Redundancy | 3.7 | 3.6 | 3.8 |
CC(1/2) | 0.999 | 0.997 | 0.766 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |