7PSW
Spin labeled IPNS S55C variant in complex with Fe and ACV under anaerobic conditions
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-01-21 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.660, 71.444, 101.073 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.260 - 1.210 |
R-factor | 0.1443 |
Rwork | 0.143 |
R-free | 0.16270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6zae |
Data reduction software | DIALS |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 58.350 | 58.410 | 1.230 |
High resolution limit [Å] | 1.210 | 3.280 | 1.210 |
Rmerge | 0.050 | 0.443 | |
Rmeas | 0.052 | 0.024 | 0.478 |
Rpim | 0.015 | 0.007 | 0.175 |
Number of reflections | 103529 | 5479 | 5010 |
<I/σ(I)> | 24.2 | 116.6 | 1.6 |
Completeness [%] | 99.9 | 99.3 | 97.2 |
Redundancy | 12.2 | 12.2 | 7.2 |
CC(1/2) | 1.000 | 0.922 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 1.7 M Li2SO4, 0.1 M Tris pH 8.5 |