5I5W
X-RAY CRYSTAL STRUCTURE AT 2.40A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIARYL AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-30 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.990, 105.700, 107.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.400 |
| R-factor | 0.1785 |
| Rwork | 0.175 |
| R-free | 0.24990 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | In-house structure |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.469 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 75.404 | 105.700 | 2.530 |
| High resolution limit [Å] | 2.400 | 7.590 | 2.400 |
| Rmerge | 0.112 | 0.044 | 0.537 |
| Number of reflections | 30622 | ||
| <I/σ(I)> | 11 | 11.8 | 1.4 |
| Completeness [%] | 97.8 | 97.8 | 96.1 |
| Redundancy | 4.9 | 4.3 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | MDL MORPHEUS SCREEN CONDITION B2, DTT |
