Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-09-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 82.341, 82.341, 79.599 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 79.599 - 2.951 |
R-factor | 0.246 |
Rwork | 0.238 |
R-free | 0.31330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5HSB |
RMSD bond length | 0.013 |
RMSD bond angle | 1.312 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.600 | 3.056 |
High resolution limit [Å] | 2.951 | 2.951 |
Rmerge | 0.051 | 0.121 |
Rmeas | 0.071 | |
Number of reflections | 6154 | 591 |
<I/σ(I)> | 9.2 | 4.77 |
Completeness [%] | 100.0 | 100 |
Redundancy | 2 | 2 |
CC(1/2) | 0.996 | 0.565 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 400mM (NH4)2SO4, 27% PEG3350, 100mM NaAc pH5.5, 10mM MnCl2 |