7Y8L
Structure of ScIRED-R2-V3 from Streptomyces clavuligerus in complex with 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | LIQUID ANODE |
| Source details | BRUKER METALJET |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-07 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.34138 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 129.660, 63.151, 134.637 |
| Unit cell angles | 90.00, 103.58, 90.00 |
Refinement procedure
| Resolution | 36.420 - 2.410 |
| R-factor | 0.211 |
| Rwork | 0.208 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4oqy |
| Data reduction software | SAINT |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.420 | 2.510 |
| High resolution limit [Å] | 2.410 | 2.410 |
| Rmerge | 0.118 | 0.470 |
| Number of reflections | 40850 | 4542 |
| <I/σ(I)> | 8.23 | |
| Completeness [%] | 99.1 | 96.8 |
| Redundancy | 6.87 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 12% Polyethylene glycol 8000, 0.1 M 2-(4-Morpholino) ethanesulfonic acid pH 6.0, 0.1M Calcium Acetate |
