7GU5
PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster12
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 | 89.911, 89.911, 106.523 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.960 - 1.520 |
| R-factor | 0.2013 |
| Rwork | 0.200 |
| R-free | 0.22730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 62.862 | 62.862 | 1.620 |
| High resolution limit [Å] | 1.520 | 4.560 | 1.520 |
| Rmerge | 0.046 | 0.030 | 1.131 |
| Rmeas | 0.051 | 0.033 | 1.280 |
| Total number of observations | 751513 | ||
| Number of reflections | 147107 | 5489 | 23706 |
| <I/σ(I)> | 15.09 | 50.21 | 1.24 |
| Completeness [%] | 99.8 | 99.7 | 99.6 |
| CC(1/2) | 0.999 | 0.999 | 0.546 |
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 |
