5QIQ
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103050
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 | 47.610, 58.790, 50.194 |
| Unit cell angles | 90.00, 116.14, 90.00 |
Refinement procedure
| Resolution | 45.060 - 1.440 |
| R-factor | 0.1504 |
| Rwork | 0.148 |
| R-free | 0.20080 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1tff |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.059 |
| 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] | 45.060 | 45.060 | 1.480 |
| High resolution limit [Å] | 1.440 | 6.440 | 1.440 |
| Rmerge | 0.067 | 0.036 | 0.927 |
| Rmeas | 0.080 | 0.044 | 1.139 |
| Rpim | 0.043 | 0.024 | 0.652 |
| Total number of observations | 149724 | 1762 | 9721 |
| Number of reflections | 44958 | ||
| <I/σ(I)> | 9.6 | 32.3 | 1.2 |
| Completeness [%] | 99.8 | 98.7 | 99.8 |
| Redundancy | 3.3 | 3.3 | 2.9 |
| CC(1/2) | 0.998 | 0.997 | 0.461 |
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 |
