6BA9
YbtT - Type II thioesterase from Yersiniabactin NRPS/PKS biosynthetic pathway- S89A mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 4.2.2 |
| Synchrotron site | ALS |
| Beamline | 4.2.2 |
| Temperature [K] | 100 |
| Detector technology | CMOS |
| Collection date | 2017-06-02 |
| Detector | RDI CMOS_8M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 82.450, 82.450, 82.043 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.524 - 1.400 |
| R-factor | 0.1667 |
| Rwork | 0.166 |
| R-free | 0.17960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qmw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.974 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.300 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.065 | 1.865 |
| Rmeas | 0.067 | 2.077 |
| Rpim | 0.019 | 1.109 |
| Number of reflections | 55628 | 2396 |
| <I/σ(I)> | 22.5 | 0.7 |
| Completeness [%] | 98.9 | 88 |
| Redundancy | 11.9 | 5 |
| CC(1/2) | 1.000 | 0.303 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 290 | 200 mM di-ammonium hydrogen citrate, 21% PEG3350 |
