9F50
UP1 in complex with Z906021418
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 | 2018-06-29 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.019, 43.907, 56.168 |
| Unit cell angles | 90.00, 94.36, 90.00 |
Refinement procedure
| Resolution | 37.910 - 1.500 |
| R-factor | 0.1746 |
| Rwork | 0.174 |
| R-free | 0.19150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.071 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.910 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.026 | 0.084 |
| Rmeas | 0.036 | 0.119 |
| Rpim | 0.026 | 0.084 |
| Total number of observations | 52858 | 2228 |
| Number of reflections | 29582 | 1445 |
| <I/σ(I)> | 16.8 | 6.8 |
| Completeness [%] | 99.4 | |
| Redundancy | 1.8 | 1.5 |
| CC(1/2) | 0.998 | 0.973 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 289 | 0.1 M Tris-HCl, pH 8.50, 25% PEG-4000, 8% 2-Methyl-2,4-pentanediol |
