5RJJ
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00023833
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 | 81.754, 27.312, 56.019 |
| Unit cell angles | 90.00, 100.01, 90.00 |
Refinement procedure
| Resolution | 40.250 - 1.151 |
| R-factor | 0.1785 |
| Rwork | 0.178 |
| R-free | 0.19650 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.870 |
| 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] | 55.170 | 55.170 | 1.180 |
| High resolution limit [Å] | 1.150 | 5.020 | 1.150 |
| Rmerge | 0.035 | 0.034 | 0.379 |
| Rmeas | 0.043 | 0.042 | 0.535 |
| Rpim | 0.024 | 0.023 | 0.379 |
| Total number of observations | 81292 | 1736 | 262 |
| Number of reflections | 30207 | ||
| <I/σ(I)> | 16.8 | 42.1 | 1.1 |
| Completeness [%] | 69.5 | 98.5 | 7.2 |
| Redundancy | 2.7 | 3 | 1.1 |
| CC(1/2) | 0.996 | 0.995 | 0.522 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
