5RW1
PanDDA analysis group deposition of ground-state model of DHTKD1
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 | 2020-02-21 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.139, 147.337, 87.637 |
| Unit cell angles | 90.00, 102.78, 90.00 |
Refinement procedure
| Resolution | 64.480 - 1.520 |
| R-factor | 0.1654 |
| Rwork | 0.164 |
| R-free | 0.18950 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6sy1 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.632 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.390 | 64.390 | 1.640 |
| High resolution limit [Å] | 1.560 | 4.920 | 1.560 |
| Rmerge | 0.070 | 0.026 | 1.240 |
| Rmeas | 0.082 | 0.031 | 1.577 |
| Rpim | 0.043 | 0.016 | 0.958 |
| Total number of observations | 881493 | 34213 | 85387 |
| Number of reflections | 273569 | 8852 | 39585 |
| <I/σ(I)> | 9.2 | 37.8 | 0.6 |
| Completeness [%] | 99.2 | 99.8 | 98.4 |
| Redundancy | 3.2 | 3.9 | 2.2 |
| CC(1/2) | 0.998 | 0.999 | 0.400 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.1 | 293 | 0.1M Hepes, 0.1M Magnesium chloride, 20% PEG 6K, 10% ethylene glycol |
