8UIQ
H47Q NicC with 2-mercaptopyridine ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 183 |
Detector technology | PIXEL |
Collection date | 2023-04-11 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.376, 69.244, 115.270 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.360 - 2.170 |
R-factor | 0.2469 |
Rwork | 0.245 |
R-free | 0.28290 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.488 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 59.360 | 2.518 | 2.248 |
High resolution limit [Å] | 2.170 | 2.431 | 2.170 |
Rmerge | 0.196 | 1.010 | |
Number of reflections | 20480 | 1199 | 1991 |
<I/σ(I)> | 7.66 | ||
Completeness [%] | 98.6 | ||
Redundancy | 6.8 | ||
CC(1/2) | 0.997 | 0.917 | 0.724 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1 M Hepes, pH 7.5, 15-25% polyethylene glycol (PEG) 3350, and 0.2 M magnesium chloride hexahydrate |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1 M Hepes, pH 7.5, 15-25% polyethylene glycol (PEG) 3350, and 0.2 M magnesium chloride hexahydrate |