5PYL
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 81)
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 | 127.560, 45.460, 83.360 |
Unit cell angles | 90.00, 101.85, 90.00 |
Refinement procedure
Resolution | 42.720 - 1.530 |
R-factor | 0.1794 |
Rwork | 0.178 |
R-free | 0.20910 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4ptb |
RMSD bond length | 0.024 |
RMSD bond angle | 2.083 |
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] | 42.720 | 42.720 | 1.570 |
High resolution limit [Å] | 1.530 | 6.840 | 1.530 |
Rmerge | 0.057 | 0.035 | 0.511 |
Rmeas | 0.068 | 0.041 | 0.619 |
Rpim | 0.037 | 0.021 | 0.344 |
Total number of observations | 225020 | 2820 | 15561 |
Number of reflections | 67060 | ||
<I/σ(I)> | 10 | 27.6 | 1.9 |
Completeness [%] | 94.6 | 93.9 | 95.5 |
Redundancy | 3.4 | 3.5 | 3.1 |
CC(1/2) | 0.998 | 0.997 | 0.741 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |