7NLK
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 | 2020-06-05 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0332 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 43.771, 91.977, 67.088 |
Unit cell angles | 90.00, 92.80, 90.00 |
Refinement procedure
Resolution | 45.990 - 1.700 |
R-factor | 0.164 |
Rwork | 0.163 |
R-free | 0.19090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ezm |
RMSD bond length | 0.011 |
RMSD bond angle | 1.324 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.990 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.050 | 0.200 |
Number of reflections | 58319 | 5778 |
<I/σ(I)> | 8.7 | |
Completeness [%] | 99.7 | |
Redundancy | 4.7 | |
CC(1/2) | 0.990 | 0.880 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M Ammonium iodide, and 20% (w/v) PEG 3350 |