5QIZ
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103080
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 | 2017-06-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.210, 58.410, 49.580 |
| Unit cell angles | 90.00, 115.85, 90.00 |
Refinement procedure
| Resolution | 44.620 - 1.630 |
| R-factor | 0.1793 |
| Rwork | 0.178 |
| R-free | 0.20560 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1tff |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.633 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.620 | 44.620 | 1.670 |
| High resolution limit [Å] | 1.630 | 7.290 | 1.630 |
| Rmerge | 0.094 | 0.026 | 0.948 |
| Rmeas | 0.112 | 0.031 | 1.126 |
| Rpim | 0.060 | 0.016 | 0.603 |
| Total number of observations | 101194 | 1271 | 7464 |
| Number of reflections | 30252 | ||
| <I/σ(I)> | 8.5 | 35.6 | 1.2 |
| Completeness [%] | 99.6 | 99.4 | 99.8 |
| Redundancy | 3.3 | 3.5 | 3.4 |
| CC(1/2) | 0.997 | 0.999 | 0.525 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 16% PEG4K, 0.1M HEPES pH 7.0, 8% 2-propanol, 5 mM DTT |
