5QIT
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102821
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 | 47.289, 58.436, 49.713 |
| Unit cell angles | 90.00, 115.87, 90.00 |
Refinement procedure
| Resolution | 29.240 - 1.460 |
| R-factor | 0.1439 |
| Rwork | 0.141 |
| R-free | 0.19460 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1tff |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.202 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.220 | 29.220 | 1.500 |
| High resolution limit [Å] | 1.460 | 6.530 | 1.460 |
| Rmerge | 0.071 | 0.028 | 0.677 |
| Rmeas | 0.084 | 0.034 | 0.818 |
| Rpim | 0.045 | 0.018 | 0.452 |
| Total number of observations | 142395 | 1701 | 9421 |
| Number of reflections | 41348 | ||
| <I/σ(I)> | 10.2 | 37.7 | 1.5 |
| Completeness [%] | 97.6 | 98.1 | 95.2 |
| Redundancy | 3.4 | 3.4 | 3.2 |
| CC(1/2) | 0.998 | 0.999 | 0.650 |
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 |
