9CCR
Crystal structure of the EspE7 thioesterase mutant R35A from the esperamicin biosynthetic pathway at 1.6 A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.03317 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.769, 90.055, 95.718 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.590 - 1.570 |
| R-factor | 0.1788 |
| Rwork | 0.177 |
| R-free | 0.20350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.006 |
| Data reduction software | DIALS (2.2.10-g6dafd9427-release) |
| Data scaling software | DIALS (2.2.10-g6dafd9427-release) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 65.590 | 65.650 | 1.600 |
| High resolution limit [Å] | 1.570 | 4.260 | 1.570 |
| Rmerge | 0.060 | 0.032 | 2.016 |
| Rmeas | 0.065 | 0.034 | 2.275 |
| Rpim | 0.024 | 0.013 | 1.020 |
| Total number of observations | 601685 | 32034 | 18007 |
| Number of reflections | 88647 | 4774 | 3897 |
| <I/σ(I)> | 12.1 | 59.4 | 0.3 |
| Completeness [%] | 98.9 | 99.3 | 89 |
| Redundancy | 6.8 | 6.71 | 4.62 |
| CC(1/2) | 0.999 | 0.999 | 0.377 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 30% glycerol, 1.5 M sodium chloride, 5 mM Tris, pH 8, and 3 % ethanol, Additive: 0.2 M non-detergent sulfobetaine (NDSB-201) |
