5X8G
Binary complex structure of a double mutant I454RA456K of o-Succinylbenzoate CoA Synthetase (MenE) from Bacillus Subtilis bound with its product analogue OSB-NCoA at 1.90 angstrom
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-09-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 71.950, 96.480, 97.660 |
| Unit cell angles | 80.14, 77.81, 81.17 |
Refinement procedure
| Resolution | 31.027 - 1.900 |
| R-factor | 0.1641 |
| Rwork | 0.164 |
| R-free | 0.20630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5x8f |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.861 |
| Data reduction software | Aimless (0.5.26) |
| Data scaling software | Aimless (0.5.26) |
| Phasing software | PHENIX (1.10.1_2155) |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.030 | 31.030 | 1.930 |
| High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
| Rmerge | 0.125 | 0.090 | 0.816 |
| Rmeas | 0.139 | 0.101 | 0.909 |
| Rpim | 0.060 | 0.046 | 0.398 |
| Total number of observations | 892667 | 5352 | 44127 |
| Number of reflections | 181132 | ||
| <I/σ(I)> | 8.5 | 16.3 | 2.4 |
| Completeness [%] | 91.5 | 91.6 | 92.8 |
| Redundancy | 4.9 | 4.8 | 4.8 |
| CC(1/2) | 0.991 | 0.980 | 0.811 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 289 | Reservoir solution: 32%(v/v) PEG300, 0.15M sodium cacodylate (pH 6.5), 0.2M Calcium acetate. Protein solution: 2.5mM OSB-NCoA, 16mg/mL protein, 10mM MgCl2. Crystals appeared after 4 days incubation. |
