8PTV
IPNS variant N252Q in complex with Fe and ACV under anaerobic conditions
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-07-02 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.880, 74.280, 100.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.380 - 1.600 |
R-factor | 0.2009 |
Rwork | 0.199 |
R-free | 0.22950 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.591 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.380 | 1.640 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.156 | 3.277 |
Rmeas | 0.162 | 3.415 |
Rpim | 0.044 | 0.948 |
Total number of observations | 547888 | |
Number of reflections | 41326 | 3001 |
<I/σ(I)> | 9.9 | 0.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 13.3 | 12.6 |
CC(1/2) | 0.999 | 0.535 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 8.3 | 293 | 1.7 M Li2SO4, 0.1 M Tris pH 8.3 |