5D3K
Crystal structure of the thioesterase domain of deoxyerythronolide B synthase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-02-25 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.97957 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 112.920, 112.920, 42.970 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.960 - 1.700 |
| R-factor | 0.1577 |
| Rwork | 0.156 |
| R-free | 0.18660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kez |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.995 |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | REFMAC (5.8.0073) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 36.960 | 36.960 | 1.790 |
| High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
| Rmerge | 0.120 | 0.069 | 0.478 |
| Rmeas | 0.136 | ||
| Rpim | 0.062 | 0.041 | 0.035 |
| Total number of observations | 140978 | 4550 | 20318 |
| Number of reflections | 34562 | ||
| <I/σ(I)> | 7.3 | 13.4 | 2.8 |
| Completeness [%] | 99.1 | 91.1 | 100 |
| Redundancy | 4.1 | 4.2 | 4 |
| CC(1/2) | 0.992 | 0.993 | 0.774 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 100 mM Na-cacodylate, 35-38% polyethylene glycol , 0.18-0.24 M Ca-acetate, PEG300 |
