5UR6
PYR1 bound to the rationally designed agonist cyanabactin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2016-11-30 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54178 |
Spacegroup name | F 2 2 2 |
Unit cell lengths | 83.436, 88.222, 112.072 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.660 - 1.631 |
R-factor | 0.1894 |
Rwork | 0.187 |
R-free | 0.21880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PYR1 (PDB ID 5UR4) |
RMSD bond length | 0.005 |
RMSD bond angle | 0.813 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 (708c) |
Phasing software | PHASER (2.5.5) |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.660 |
High resolution limit [Å] | 1.630 | 4.420 | 1.630 |
Rmerge | 0.052 | 0.043 | 0.117 |
Rmeas | 0.057 | 0.046 | 0.127 |
Rpim | 0.022 | 0.018 | 0.049 |
Number of reflections | 25599 | ||
<I/σ(I)> | 63 | ||
Completeness [%] | 99.1 | 98.6 | 100 |
Redundancy | 6.7 | 7 | 6.6 |
CC(1/2) | 0.998 | 0.987 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 302 | 0.1 M Bis-tris propane, 2 M ammonium sulphate. Cryoprotected in perfluoropolyether cryo-oil |