Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-14 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.99958 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 86.321, 56.088, 92.019 |
Unit cell angles | 90.00, 104.56, 90.00 |
Refinement procedure
Resolution | 29.820 - 2.120 |
R-factor | 0.1881 |
Rwork | 0.185 |
R-free | 0.24100 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6buu |
RMSD bond length | 0.016 |
RMSD bond angle | 2.060 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.21) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.820 | 29.820 | 2.180 |
High resolution limit [Å] | 2.120 | 8.970 | 2.120 |
Rmerge | 0.110 | 0.070 | 0.721 |
Rmeas | 0.119 | 0.076 | 0.782 |
Rpim | 0.046 | 0.029 | 0.297 |
Total number of observations | 326363 | ||
Number of reflections | 48316 | 680 | 3332 |
<I/σ(I)> | 10.2 | ||
Completeness [%] | 98.5 | 97.5 | 83.5 |
Redundancy | 6.8 | 6.9 | 6.6 |
CC(1/2) | 0.996 | 0.996 | 0.838 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 277 | 12.5% PEG3350, 0.1 M HEPES-HCl, 0.2 M ammonium acetate |