13SE
PanDDA analysis group deposition -- IDOL RING domain in complex with Z1587220559
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 | 2025-02-12 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92203 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.700, 48.020, 70.530 |
| Unit cell angles | 90.00, 90.85, 90.00 |
Refinement procedure
| Resolution | 20.930 - 1.440 |
| R-factor | 0.1739 |
| Rwork | 0.173 |
| R-free | 0.19780 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 9sa2 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.8.2) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.4 (23-JAN-2024)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.720 | 32.720 | 1.480 |
| High resolution limit [Å] | 1.440 | 6.440 | 1.440 |
| Rmerge | 0.092 | 0.047 | 1.801 |
| Rmeas | 0.100 | 0.052 | 2.018 |
| Rpim | 0.038 | 0.021 | 0.893 |
| Total number of observations | 345679 | ||
| Number of reflections | 53065 | 3925 | 18751 |
| <I/σ(I)> | 11.4 | 36.5 | 0.9 |
| Completeness [%] | 98.0 | 97.9 | 95.3 |
| Redundancy | 6.5 | 6.2 | 4.9 |
| CC(1/2) | 0.998 | 0.997 | 0.365 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 200 mM Sodium acetate, 100 mM Tris, 30% w/v PEG 4000 |
