8JJU
Crystal structure of QD-hNTAQ1 C28S
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site | PAL/PLS |
Beamline | 5C (4A) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-09 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9794 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 43.896, 64.373, 80.047 |
Unit cell angles | 90.00, 99.07, 90.00 |
Refinement procedure
Resolution | 35.710 - 1.460 |
R-factor | 0.1804 |
Rwork | 0.179 |
R-free | 0.20430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.135 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.490 |
High resolution limit [Å] | 1.460 | 1.460 |
Number of reflections | 75385 | 3712 |
<I/σ(I)> | 11.59 | |
Completeness [%] | 98.6 | |
Redundancy | 4.2 | |
CC(1/2) | 0.991 | 0.691 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295.15 | 0.2 M Magnesium chloride hexahydrate, 0.1 M Tris pH 8.5, and 25 % (w/v) Polyethylene glycol (PEG) 3350 |