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 | 2018-01-15 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.978 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.943, 81.191, 134.468 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.651 - 1.600 |
Rwork | 0.192 |
R-free | 0.22600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l6b |
RMSD bond length | 0.006 |
RMSD bond angle | 1.326 |
Data reduction software | DIALS |
Data scaling software | pointless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.100 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.069 | 0.577 |
Rmeas | 0.079 | 0.705 |
Number of reflections | 76688 | 3151 |
<I/σ(I)> | 9.2 | 1.3 |
Completeness [%] | 97.5 | 81 |
Redundancy | 4 | 2.5 |
CC(1/2) | 0.999 | 0.512 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 25% PEG 3350 230 mM sodium malonate 15 mM magnesium chloride |