7O0D
monomeric acetyl-CoA synthase in open conformation with methanethiol moiety of CoA bound to nickel proximal
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-16 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9184 |
Spacegroup name | H 3 2 |
Unit cell lengths | 199.344, 199.344, 168.268 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.880 - 2.300 |
R-factor | 0.1974 |
Rwork | 0.196 |
R-free | 0.22180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ru3 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.794 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.880 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.027 | 0.589 |
Rmeas | 0.038 | 0.833 |
Rpim | 0.027 | 0.589 |
Number of reflections | 56520 | 3807 |
<I/σ(I)> | 22.4 | 1.3 |
Completeness [%] | 99.5 | 95.3 |
Redundancy | 2 | 2 |
CC(1/2) | 1.000 | 0.613 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 290 | 150 mM MES pH 6.0, 2 M ammonium sulfate, 5% v/v PEG 300, 5 mM CoA trilithium salt |