6L3R
Crystal structure of Ribonucleotide reductase R1 subunit, RRM1 in complex with 4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-05-10 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.9800 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 106.860, 108.400, 130.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.920 - 2.000 |
| R-factor | 0.1914 |
| Rwork | 0.189 |
| R-free | 0.23190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wgh |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.775 |
| Data scaling software | SCALA (3.3.9) |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 83.280 | 47.925 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.046 | 0.345 | |
| Rmeas | 0.102 | 0.050 | 0.381 |
| Rpim | 0.041 | 0.020 | 0.158 |
| Total number of observations | 591920 | 21581 | 79096 |
| Number of reflections | 101127 | 3435 | 14547 |
| <I/σ(I)> | 12.5 | 23.1 | 4.8 |
| Completeness [%] | 98.9 | 98.4 | 98.5 |
| Redundancy | 5.9 | 6.3 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 300 | Sodium acetate buffer, PEG3350, Lithium sulfate |
