Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-23 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.978564977646 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.394, 76.346, 95.565 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.549 - 1.800 |
Rwork | 0.172 |
R-free | 0.23120 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 2.376 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.549 | 45.510 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.087 | 0.037 | 2.586 |
Rmeas | 0.096 | 0.041 | 2.846 |
Rpim | 0.040 | 0.017 | 1.178 |
Number of reflections | 48459 | 452 | 2813 |
<I/σ(I)> | 19.1 | ||
Completeness [%] | 100.0 | ||
Redundancy | 10.7 | 9.3 | 10.7 |
CC(1/2) | 0.999 | 0.992 | 0.721 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 23% PEG-MME 2000, 0.1 M potassium acetate |