5QIO
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with P11
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 | 2018-01-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.797, 58.146, 49.295 |
| Unit cell angles | 90.00, 116.25, 90.00 |
Refinement procedure
| Resolution | 29.090 - 1.460 |
| R-factor | 0.1736 |
| Rwork | 0.172 |
| R-free | 0.19740 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1tff |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.735 |
| 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] | 29.070 | 29.070 | 1.500 |
| High resolution limit [Å] | 1.460 | 6.520 | 1.460 |
| Rmerge | 0.040 | 0.027 | 0.357 |
| Rmeas | 0.048 | 0.033 | 0.475 |
| Rpim | 0.026 | 0.018 | 0.310 |
| Total number of observations | 120646 | 1530 | 5794 |
| Number of reflections | 40667 | ||
| <I/σ(I)> | 14.3 | 37.7 | 1.7 |
| Completeness [%] | 98.5 | 96.7 | 92.7 |
| Redundancy | 3 | 3.2 | 2.1 |
| CC(1/2) | 0.999 | 0.999 | 0.850 |
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 |
