7GT6
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000530a
This is a non-PDB format compatible entry.
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 | 2016-09-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 90.070, 90.070, 106.564 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 62.940 - 1.660 |
| R-factor | 0.2007 |
| Rwork | 0.200 |
| R-free | 0.22760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.048 |
| RMSD bond angle | 1.717 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 62.942 | 62.942 | 1.760 |
| High resolution limit [Å] | 1.660 | 4.970 | 1.660 |
| Rmerge | 0.040 | 0.023 | 0.896 |
| Rmeas | 0.045 | 0.025 | 1.035 |
| Total number of observations | 560202 | ||
| Number of reflections | 112977 | 4249 | 18124 |
| <I/σ(I)> | 17.99 | 62.87 | 1.32 |
| Completeness [%] | 99.4 | 99.9 | 98.3 |
| CC(1/2) | 0.999 | 0.999 | 0.529 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol |
