6FPS
Crystal structure of 4-oxalocrotonate tautomerase triple mutant L8Y/M45Y/F50A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-18 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.033216 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 90.046, 99.509, 118.275 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.860 - 1.900 |
| R-factor | 0.2016 |
| Rwork | 0.201 |
| R-free | 0.22240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB: 4X19 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.637 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | REFMAC (5.8.0210) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.860 | 45.860 | 1.930 |
| High resolution limit [Å] | 1.900 | 10.050 | 1.900 |
| Rmerge | 0.086 | 0.025 | 1.526 |
| Rmeas | 0.092 | 0.027 | 1.637 |
| Rpim | 0.032 | 0.009 | 0.586 |
| Total number of observations | 685428 | ||
| Number of reflections | 84372 | 661 | 4417 |
| <I/σ(I)> | 14.2 | ||
| Completeness [%] | 100.0 | 99.2 | 100 |
| Redundancy | 8.1 | 7.7 | 7.7 |
| CC(1/2) | 0.999 | 1.000 | 0.742 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 18% (w/v) PEG 3350, 0.2 M sodium formate, 0.1 M bistris-propane HCl, pH 7.0 |
