7Y8O
Structure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-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 | 2021-06-05 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.34138 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.797, 81.358, 93.127 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.580 - 2.300 |
| R-factor | 0.188 |
| Rwork | 0.186 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4oqy |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.700 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.067 | 0.187 |
| Number of reflections | 43563 | 2186 |
| <I/σ(I)> | 14.5 | 5.8 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 15% Polyethylene glycol 6000, 0.1 M 2-(4-Morpholino) ethanesulfonic acid pH 6.5, 5% 2-methyl-1,3-propanediol |
