5PWD
PanDDA analysis group deposition -- Crystal Structure of SP100 in complex with N09600b
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 | 127.688, 45.389, 83.411 |
| Unit cell angles | 90.00, 102.16, 90.00 |
Refinement procedure
| Resolution | 28.467 - 1.569 |
| R-factor | 0.1813 |
| Rwork | 0.180 |
| R-free | 0.21050 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.422 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.9_1682) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.467 | 28.470 | 1.610 |
| High resolution limit [Å] | 1.570 | 7.020 | 1.570 |
| Rmerge | 0.063 | 0.038 | 0.672 |
| Rmeas | 0.074 | 0.045 | 0.783 |
| Rpim | 0.038 | 0.024 | 0.400 |
| Total number of observations | 223335 | 2653 | 16803 |
| Number of reflections | 59839 | ||
| <I/σ(I)> | 12.1 | 35.8 | 1.8 |
| Completeness [%] | 91.4 | 95.9 | 93.2 |
| Redundancy | 3.7 | 3.5 | 3.7 |
| CC(1/2) | 0.998 | 0.997 | 0.681 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
