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 |