5BWX
X-RAY CRYSTAL STRUCTURE AT 1.70A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 4-CHLORO-2-FLUORO SUBSTITUTED PYRAZOLOPYRIMIDINONE 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 | IMAGE PLATE |
Collection date | 2011-05-25 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 69.460, 106.680, 107.920 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.703 |
R-factor | 0.1994 |
Rwork | 0.197 |
R-free | 0.23840 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.415 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.934 | 37.934 | 1.790 |
High resolution limit [Å] | 1.703 | 5.360 | 1.700 |
Rmerge | 0.028 | 0.412 | |
Rmeas | 0.056 | ||
Rpim | 0.021 | 0.014 | 0.188 |
Total number of observations | 604267 | 19606 | 74869 |
Number of reflections | 88042 | ||
<I/σ(I)> | 17.9 | 39 | 3.7 |
Completeness [%] | 98.4 | 96.3 | 90.5 |
Redundancy | 6.9 | 6.7 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | MDL Morpheus screen condition B2 + 10mM DTT. |