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 |