6BOO
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 | 2016-08-10 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 92.882, 68.785, 123.997 |
| Unit cell angles | 90.00, 89.93, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.600 |
| R-factor | 0.20091 |
| Rwork | 0.199 |
| R-free | 0.23683 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uqo |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.514 |
| 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 | 2.640 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.068 | 0.437 |
| Rmeas | 0.103 | 0.622 |
| Rpim | 0.056 | 0.346 |
| Number of reflections | 47339 | 2362 |
| <I/σ(I)> | 14.1 | 2.12 |
| Completeness [%] | 94.6 | 95.4 |
| Redundancy | 2.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M Bis-Tris pH 6.5 28% PEGMME2000 1.0 mM oxaloacetate 1.0 mM coenzyme-A |
