8W7V
Udif-E164A-E168A soaking in Fe2+ solution for 50 minutes
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-04-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9791 |
Spacegroup name | F 4 3 2 |
Unit cell lengths | 180.082, 180.082, 180.082 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.657 - 2.805 |
R-factor | 0.2073 |
Rwork | 0.201 |
R-free | 0.26210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.306 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.15.2_3472: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.850 |
High resolution limit [Å] | 2.800 | 7.590 | 2.800 |
Rmerge | 0.179 | 0.053 | 0.838 |
Rmeas | 0.181 | 0.054 | 0.849 |
Rpim | 0.030 | 0.010 | 0.136 |
Total number of observations | 238365 | ||
Number of reflections | 6581 | 399 | 313 |
<I/σ(I)> | 3.1 | ||
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 36.2 | 27.7 | 38.1 |
CC(1/2) | 0.996 | 0.999 | 0.958 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 297 | Bicine, MgCl2 |