7XES
NifS with L-penicillamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
Synchrotron site | Photon Factory |
Beamline | AR-NW12A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-28 |
Detector | DECTRIS PILATUS3 S 2M |
Wavelength(s) | 1.000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 102.936, 102.936, 132.067 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.910 - 3.000 |
R-factor | 0.1735 |
Rwork | 0.171 |
R-free | 0.21530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wt2 |
RMSD bond length | 0.011 |
RMSD bond angle | 2.216 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.910 | 48.910 | 3.100 |
High resolution limit [Å] | 3.000 | 10.000 | 3.000 |
Rmerge | 0.074 | 0.018 | 0.886 |
Rmeas | 0.077 | 0.019 | 0.923 |
Total number of observations | 188633 | ||
Number of reflections | 14795 | 468 | 1368 |
<I/σ(I)> | 27.43 | 96.4 | 3.22 |
Completeness [%] | 99.9 | 98.7 | 100 |
Redundancy | 12.75 | 11.579 | 12.936 |
CC(1/2) | 1.000 | 1.000 | 0.932 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 85 mM HEPES-NaOH, 17% (w/v) PEG4000, 15% (v/v) glycerol, 8.5% (v/v) isopropanol |