5UR5
PYR1 bound to the rationally designed agonist 4m
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2016-12-01 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54178 |
Spacegroup name | F 2 2 2 |
Unit cell lengths | 82.605, 88.220, 112.167 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.671 - 1.930 |
R-factor | 0.1566 |
Rwork | 0.153 |
R-free | 0.18600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PYR1 (PDB ID 5UR4) |
RMSD bond length | 0.006 |
RMSD bond angle | 0.762 |
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 | 1.960 |
High resolution limit [Å] | 1.930 | 5.240 | 1.930 |
Rmerge | 0.054 | 0.042 | 0.135 |
Rmeas | 0.059 | 0.045 | 0.146 |
Rpim | 0.022 | 0.018 | 0.055 |
Number of reflections | 15572 | ||
<I/σ(I)> | 28 | ||
Completeness [%] | 100.0 | 99.8 | 99.5 |
Redundancy | 7.2 | 6.9 | 6.8 |
CC(1/2) | 0.998 | 0.988 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 302 | 0.1 M sodium acetate, 1.5 M ammonium sulfate. Cryoported in well solution plus 20% w/v glycerol |