5QSR
PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z136583524
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 | 2018-04-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 155.700, 167.400, 48.110 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.750 - 3.280 |
| R-factor | 0.2085 |
| Rwork | 0.204 |
| R-free | 0.29450 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6r7o |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.399 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.710 | 41.710 | 3.370 |
| High resolution limit [Å] | 3.280 | 14.670 | 3.280 |
| Rmerge | 0.202 | 0.057 | 1.454 |
| Rmeas | 0.220 | 0.063 | 1.585 |
| Rpim | 0.086 | 0.027 | 0.624 |
| Total number of observations | 131096 | 1520 | 9310 |
| Number of reflections | 20128 | ||
| <I/σ(I)> | 6.4 | 21.1 | 1.2 |
| Completeness [%] | 99.9 | 96.4 | 99.8 |
| Redundancy | 6.5 | 5.6 | 6.4 |
| CC(1/2) | 0.996 | 0.994 | 0.712 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.1 M Bis Tris Propane pH 7.0, 0.2 M Sodium Malonate, 20 % PEG 3350, 10 % Ethylene Glycol |
