Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-07 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 24.974, 34.942, 72.321 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.460 - 1.920 |
R-factor | 0.15335 |
Rwork | 0.149 |
R-free | 0.18954 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.007 |
RMSD bond angle | 1.285 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | Arcimboldo |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.460 | 2.000 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.140 | 0.346 |
Rmeas | 0.153 | 0.380 |
Rpim | 0.080 | 0.152 |
Number of reflections | 2609 | 280 |
<I/σ(I)> | 7.1 | 3.2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.4 | 5.9 |
CC(1/2) | 0.989 | 0.890 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 4.6 | 293 | 1.5 mM peptide, 50 mM Cadmium chloride hemi(pentahydrate), 50 mM Sodium acetate, and 15 % v/v PEG 400, at pH 4.6 |