9FXD
Structure of indole-3-acetic acid-amido synthetase GH3.6 from A.thaliana in complex with AMP and aspartate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-26 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 64 |
| Unit cell lengths | 197.886, 197.886, 65.284 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.300 - 1.736 |
| R-factor | 0.1988 |
| Rwork | 0.198 |
| R-free | 0.22150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.060 |
| Data reduction software | autoPROC (1.0.5 20211020) |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 98.943 | 98.943 | 1.967 |
| High resolution limit [Å] | 1.736 | 5.537 | 1.736 |
| Rmerge | 0.161 | 0.063 | 1.429 |
| Rmeas | 0.166 | 0.066 | 1.490 |
| Rpim | 0.043 | 0.017 | 0.421 |
| Total number of observations | 1474201 | 73913 | 59485 |
| Number of reflections | 96838 | 4842 | 4844 |
| <I/σ(I)> | 11.26 | 32.67 | 1.88 |
| Completeness [%] | 96.0 | 100 | 70.3 |
| Completeness (spherical) [%] | 64.2 | 100.0 | 10.3 |
| Completeness (ellipsoidal) [%] | 96.0 | 100.0 | 70.3 |
| Redundancy | 15.22 | 15.26 | 12.28 |
| CC(1/2) | 0.999 | 0.999 | 0.705 |
| Anomalous completeness (spherical) | 64.2 | 99.9 | 10.6 |
| Anomalous completeness | 96.0 | 99.9 | 70.3 |
| Anomalous redundancy | 7.8 | 8.1 | 6.1 |
| CC(ano) | -0.108 | -0.179 | 0.015 |
| |DANO|/σ(DANO) | 0.7 | 0.6 | 0.7 |
| Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
| 2.130 Å | 1.000, 1.000, 1.000 |
| 2.130 Å | 0.000, 0.000, 0.000 |
| 1.727 Å | 0.000, 0.000, 0.000 |
| Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 294 | Starting drop: 100 mM MES, pH 6.5, 0.6 M NaCl, 18% PEG 4000, 10 mM AMP and 1 mM Asp; protein: AtGH3.6 at 7.1 mg/ml in 20 mM HEPES pH 7.5, 100 mM NaCl, 1 mM MgCl2 and 1% glycerol |
