6L7L
Crystal structure of Ribonucleotide reductase R1 subunit, RRM1 in complex with 5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
Synchrotron site | Photon Factory |
Beamline | AR-NW12A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-25 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 70.900, 130.430, 76.610 |
Unit cell angles | 90.00, 93.15, 90.00 |
Refinement procedure
Resolution | 76.490 - 2.171 |
R-factor | 0.1936 |
Rwork | 0.191 |
R-free | 0.24720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wgh |
RMSD bond length | 0.013 |
RMSD bond angle | 1.673 |
Data scaling software | SCALA |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 76.494 | 62.219 | 2.290 |
High resolution limit [Å] | 2.171 | 6.870 | 2.171 |
Rmerge | 0.028 | 0.441 | |
Rmeas | 0.112 | 0.033 | 0.536 |
Rpim | 0.060 | 0.018 | 0.299 |
Number of reflections | 63833 | 2362 | 8482 |
<I/σ(I)> | 8.5 | 20.3 | 1.7 |
Completeness [%] | 87.4 | 99.2 | 79.6 |
Redundancy | 3.2 | 3.5 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 300 | Sodium acetate buffer, PEG3350, Lithium sulfate |