6BON
Crystal structure of 2-methylcitrate synthase from Aspergillus fumigatus with oxaloacetate and coenzyme-A.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-16 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.869, 93.235, 124.867 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.350 |
| R-factor | 0.20644 |
| Rwork | 0.204 |
| R-free | 0.25564 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uqo |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.422 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.390 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.077 | 0.524 |
| Rmeas | 0.119 | 0.678 |
| Rpim | 0.052 | 0.308 |
| Number of reflections | 32572 | 1649 |
| <I/σ(I)> | 14.5 | 2.35 |
| Completeness [%] | 96.1 | 99.1 |
| Redundancy | 4.7 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.1 M Bis-Tris pH 6.5, 28% PEGMME2000 1.0 mM oxaloacetate 1.0 mM coenzyme-A 1.0 mM Guanosine monophosphate |
