7NLM
LasB, N-aryl-2-butylmercaptoacetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-03 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0332 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.703, 89.931, 41.245 |
Unit cell angles | 90.00, 114.34, 90.00 |
Refinement procedure
Resolution | 44.970 - 1.650 |
R-factor | 0.1793 |
Rwork | 0.178 |
R-free | 0.20280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ezm |
RMSD bond length | 0.007 |
RMSD bond angle | 0.838 |
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] | 44.970 | 1.680 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.075 | 0.367 |
Number of reflections | 31767 | 9275 |
<I/σ(I)> | 19.3 | 5.9 |
Completeness [%] | 99.0 | |
Redundancy | 4.7 | |
CC(1/2) | 0.999 | 0.962 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M Ammonium iodide, 20% (w/v) PEG 3350 |