3PE8
Crystal structure of Enoyl-CoA hydratase from Mycobacterium smegmatis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-08-28 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9765 |
Spacegroup name | H 3 2 |
Unit cell lengths | 87.410, 87.410, 185.190 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.500 - 1.600 |
R-factor | 0.149 |
Rwork | 0.148 |
R-free | 0.16000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3h81 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.514 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.500 | 1.640 | |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.066 | 0.025 | 0.492 |
Number of reflections | 35962 | 454 | 2445 |
<I/σ(I)> | 24.37 | 56.5 | 3.4 |
Completeness [%] | 98.9 | 97 | 92.3 |
Redundancy | 9.7 | 6.46 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 290 | Internal tracking number 217319A12. PACT screen condition A12: 0.01 M ZnCl2, 0.1 M Na Oac pH 5, 20% PEG6000 MysmA.01566.a.A1 PW29040 at 25.27 mg/mL, vapor diffusion, sitting drop |