7OC7
LasB, alpha-alkyl-N-aryl mercaptoacetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-25 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9677 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 39.407, 92.521, 40.762 |
Unit cell angles | 90.00, 114.08, 90.00 |
Refinement procedure
Resolution | 34.530 - 1.950 |
R-factor | 0.1896 |
Rwork | 0.188 |
R-free | 0.23050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ezm |
RMSD bond length | 0.010 |
RMSD bond angle | 0.843 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.19.1_4122: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.210 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.049 | |
Number of reflections | 18485 | 1271 |
<I/σ(I)> | 26.7 | |
Completeness [%] | 95.1 | |
Redundancy | 6 | |
CC(1/2) | 0.990 | 0.985 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 291 | 0.1 M sodium acetate pH 4.6, and 15% (w/v) PEG 20,000 |