7Y8N
Structure of ScIRED-R3-V4 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 | 2021-07-08 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.34138 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.531, 80.988, 93.028 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.130 - 2.200 |
| R-factor | 0.1763 |
| Rwork | 0.174 |
| R-free | 0.20940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4oqy |
| Data reduction software | SADABS |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.130 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.073 | 0.204 |
| Rmeas | 0.085 | |
| Rpim | 0.038 | |
| Number of reflections | 49197 | 3164 |
| <I/σ(I)> | 13.18 | |
| Completeness [%] | 99.7 | 98.8 |
| Redundancy | 4.85 | 4.29 |
| CC(1/2) | 0.998 | 0.969 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | Ammonium Acetate,Sodium Acetate trihydrate,Polyethylene Glycol 4000, Glycerol |
