Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-06-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 98.965, 164.791, 143.965 |
Unit cell angles | 90.00, 90.03, 90.00 |
Refinement procedure
Resolution | 45.010 - 1.580 |
R-factor | 0.1999 |
Rwork | 0.200 |
R-free | 0.21420 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.092 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.21_5184: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.010 | 2.730 | 1.636 |
High resolution limit [Å] | 1.580 | 2.700 | 1.580 |
Rmerge | 0.106 | 0.922 | 1.191 |
Rmeas | 0.132 | 1.082 | 1.506 |
Rpim | 0.077 | 0.562 | 0.908 |
Number of reflections | 583936 | 10377 | 53686 |
<I/σ(I)> | 4.66 | 0.89 | 0.56 |
Completeness [%] | 92.9 | 94.07 | 85.24 |
Redundancy | 2.3 | 3.6 | 2.1 |
CC(1/2) | 0.991 | 0.588 | 0.256 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 295.15 | 0.5 M (NH4)2SO4, 0.1 M Na3 Citrate pH 5.6, 1 M Li2SO4 |
2 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 295.15 | 0.5 M (NH4)2SO4, 0.1 M Na3 Citrate pH 5.6, 1 M Li2SO4 |
3 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 295.15 | 0.5 M (NH4)2SO4, 0.1 M Na3 Citrate pH 5.6, 1 M Li2SO4 |