9IGA
Beta-hairpin macrocyclic peptide in complex with STAT1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-02-09 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 35.656, 117.272, 130.284 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.140 - 2.800 |
| R-factor | 0.3078 |
| Rwork | 0.308 |
| R-free | 0.31340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.350 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.140 | 2.850 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmeas | 0.451 | |
| Number of reflections | 14172 | 663 |
| <I/σ(I)> | 4.1 | 0.6 |
| Completeness [%] | 100.0 | 96.9 |
| Redundancy | 13.1 | 13.3 |
| CC(1/2) | 1.000 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Crystallisation conditions: 0.1 M Bis-Tris 5.5 0.2 M Ammonium acetate 25 % w/v PEG 3350 Protein:peptide complex: 5 mg ml 20 mM Tris pH 8.0, 300 mM NaCl |
