6KSB
Crystal Structure of E447A M130G Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C16CoA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-24 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.978 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 97.622, 199.096, 73.790 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.344 - 1.973 |
R-factor | 0.1662 |
Rwork | 0.164 |
R-free | 0.19900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.182 |
Data reduction software | HKL-3000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.000 |
High resolution limit [Å] | 1.970 | 5.350 | 1.970 |
Rmerge | 0.143 | 0.056 | 1.019 |
Rmeas | 0.151 | 0.060 | 1.106 |
Rpim | 0.048 | 0.019 | 0.412 |
Total number of observations | 847026 | ||
Number of reflections | 95062 | 5440 | 4448 |
<I/σ(I)> | 4.9 | ||
Completeness [%] | 93.5 | 99.9 | 88.6 |
Redundancy | 8.9 | 9.4 | 6.2 |
CC(1/2) | 0.998 | 0.633 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 289 | 0.8 M NaH2PO4/1.2 M K2HPO4, 0.1 M acetate (pH 4.5), 1 mM FAD and 1.2 mM C16CoA |