6ZAM
Fluorine labeled IPNS S55C 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 | 2019-12-09 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.410, 70.810, 100.570 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.180 - 1.550 |
R-factor | 0.1584 |
Rwork | 0.157 |
R-free | 0.18030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1blz |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.300 | 30.300 | 1.590 |
High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
Rmerge | 0.065 | 0.045 | 0.392 |
Rmeas | 0.067 | 0.047 | 0.422 |
Rpim | 0.019 | 0.013 | 0.152 |
Total number of observations | 605815 | ||
Number of reflections | 48642 | 632 | 3367 |
<I/σ(I)> | 21.6 | 46.3 | 4.4 |
Completeness [%] | 99.5 | 98.8 | 95.3 |
Redundancy | 12.5 | 11.4 | 7.2 |
CC(1/2) | 0.999 | 0.999 | 0.944 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.7 M Li2SO4, 0.1 M TRIS pH 8.0 |