5RJM
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00024671
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 | 2019-07-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 82.205, 27.238, 55.906 |
| Unit cell angles | 90.00, 99.76, 90.00 |
Refinement procedure
| Resolution | 35.650 - 1.407 |
| R-factor | 0.1896 |
| Rwork | 0.187 |
| R-free | 0.23890 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.810 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.650 | 35.650 | 1.480 |
| High resolution limit [Å] | 1.410 | 4.450 | 1.410 |
| Rmerge | 0.050 | 0.026 | 1.592 |
| Rmeas | 0.060 | 0.031 | 2.070 |
| Rpim | 0.034 | 0.017 | 1.309 |
| Total number of observations | 64857 | 2535 | 7032 |
| Number of reflections | 22439 | ||
| <I/σ(I)> | 10.2 | 38.8 | 0.5 |
| Completeness [%] | 93.2 | 99 | 96.5 |
| Redundancy | 2.9 | 3.1 | 2.1 |
| CC(1/2) | 0.999 | 0.998 | 0.527 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
