5D3Z
Crystal structure of the thioesterase domain of deoxyerythronolide B synthase in complex with a small phosphonate inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-10-02 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 112.544, 112.544, 42.780 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.150 - 2.100 |
| R-factor | 0.171 |
| Rwork | 0.170 |
| R-free | 0.19040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kez |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.144 |
| Data reduction software | HKL-2000 (706) |
| Data scaling software | HKL-2000 (706) |
| Phasing software | PHASER (2.5.1) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.150 | 2.170 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.120 | 0.270 |
| Number of reflections | 18469 | |
| <I/σ(I)> | 20.5 | 6.9 |
| Completeness [%] | 99.6 | 98.4 |
| Redundancy | 10.5 | 8.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 100 mM Na-cacodylate, 35-38% polyethylene glycol (PEG) 300, 0.18-0.24 M Ca-acetate |
