7XEQ
NifS with D-cysteine
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 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 103.500, 103.500, 132.600 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.140 - 2.900 |
R-factor | 0.1832 |
Rwork | 0.181 |
R-free | 0.22510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wt2 |
RMSD bond length | 0.012 |
RMSD bond angle | 2.254 |
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] | 49.140 | 49.140 | 3.000 |
High resolution limit [Å] | 2.900 | 10.000 | 2.900 |
Rmerge | 0.075 | 0.023 | 0.791 |
Rmeas | 0.078 | 0.024 | 0.825 |
Total number of observations | 207089 | ||
Number of reflections | 16554 | 478 | 1561 |
<I/σ(I)> | 23.63 | 66.92 | 3.44 |
Completeness [%] | 99.9 | 99 | 100 |
Redundancy | 12.51 | 11.713 | 12.721 |
CC(1/2) | 1.000 | 1.000 | 0.925 |
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 |