5QIW
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102660
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 | 47.370, 58.590, 49.860 |
| Unit cell angles | 90.00, 116.07, 90.00 |
Refinement procedure
| Resolution | 23.880 - 1.710 |
| R-factor | 0.1854 |
| Rwork | 0.184 |
| R-free | 0.21530 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1tff |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.682 |
| 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] | 23.870 | 23.870 | 1.750 |
| High resolution limit [Å] | 1.710 | 7.650 | 1.710 |
| Rmerge | 0.107 | 0.025 | 1.064 |
| Rmeas | 0.127 | 0.030 | 1.279 |
| Rpim | 0.068 | 0.016 | 0.701 |
| Total number of observations | 87791 | 1003 | 6131 |
| Number of reflections | 25937 | ||
| <I/σ(I)> | 8.8 | 35.9 | 1.1 |
| Completeness [%] | 97.7 | 90.3 | 97 |
| Redundancy | 3.4 | 3.5 | 3.2 |
| CC(1/2) | 0.996 | 0.999 | 0.456 |
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 |
