7MCM
Crystal Structure of Enoyl-CoA hydratase from Mycolicibacterium smegmatis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-03-04 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 63 |
Unit cell lengths | 104.130, 104.130, 83.750 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.700 - 2.050 |
R-factor | 0.1681 |
Rwork | 0.166 |
R-free | 0.19900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | MR-rosetta based on top5 models from HHPRED: 4jcs 4kd6 6l3o 3qmj 4mi2 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.873 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MoRDa |
Refinement software | PHENIX (1.19 4175) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.100 |
High resolution limit [Å] | 2.050 | 9.170 | 2.050 |
Rmerge | 0.063 | 0.033 | 0.633 |
Rmeas | 0.067 | 0.035 | 0.672 |
Number of reflections | 32467 | 386 | 2379 |
<I/σ(I)> | 21.54 | 53.12 | 4.03 |
Completeness [%] | 100.0 | 97.7 | 100 |
Redundancy | 8.819 | 8.083 | 8.839 |
CC(1/2) | 0.999 | 0.999 | 0.933 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | Rigaku Reagents JCSG+ screen, condition B8: 200mM magnesium chloride, 100mM Tris / HCl pH 7.0, 10% (w/v) PEG 8000: MysmA.00358.n.a1.PS00566 at 8.7mg/ml: tray 319818 B8: cryo: 20% EG: puck ACC1-3 |