6GJ2
PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - COMPLEX WITH INOSITOL HEXASULPHATE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-29 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | H 3 |
| Unit cell lengths | 126.020, 126.020, 105.910 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.437 - 1.680 |
| R-factor | 0.1362 |
| Rwork | 0.134 |
| R-free | 0.17600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6git |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.838 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.510 | 48.510 | 1.720 |
| High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
| Rmerge | 0.064 | 0.030 | 1.161 |
| Rmeas | 0.071 | 0.034 | 1.295 |
| Rpim | 0.032 | 0.015 | 0.569 |
| Total number of observations | 363817 | ||
| Number of reflections | 71415 | 799 | 5253 |
| <I/σ(I)> | 12.6 | ||
| Completeness [%] | 99.9 | 99.1 | 100 |
| Redundancy | 5.1 | 5.1 | 5.1 |
| CC(1/2) | 0.999 | 0.998 | 0.537 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.2M SODIUM THIOCYANATE; 20% (W/V) PEG 3350 |
