5HNE
X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE 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 | 2011-10-14 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.121, 106.478, 106.257 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.040 |
| R-factor | 0.1725 |
| Rwork | 0.170 |
| R-free | 0.22250 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | IN-HOUSE COORDINATES |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.404 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | REFMAC (5.6.0117) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 106.478 | 106.478 | 2.160 |
| High resolution limit [Å] | 2.045 | 6.470 | 2.045 |
| Rmerge | 0.017 | 0.467 | |
| Number of reflections | 50259 | ||
| <I/σ(I)> | 24.5 | 30.8 | 1.7 |
| Completeness [%] | 99.9 | 99 | 99.8 |
| Redundancy | 6.9 | 5.9 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | MDL MORPHEUS SCREEN CONDITION B2, DTT |
