5I5S
X-RAY CRYSTAL STRUCTURE AT 2.06A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BENZISOXAZOLE 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 | 2010-08-20 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.852, 105.985, 107.270 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.060 |
R-factor | 0.1739 |
Rwork | 0.171 |
R-free | 0.22640 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | In-house structure |
RMSD bond length | 0.009 |
RMSD bond angle | 1.430 |
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] | 107.270 | 107.270 | 2.170 |
High resolution limit [Å] | 2.060 | 6.510 | 2.060 |
Rmerge | 0.020 | 0.483 | |
Rmeas | 0.026 | 0.592 | |
Rpim | 0.011 | 0.253 | |
Total number of observations | 7748 | 36871 | |
Number of reflections | 49096 | ||
<I/σ(I)> | 18.8 | 58.1 | 3.5 |
Completeness [%] | 99.7 | 95 | 100 |
Redundancy | 5.2 | 4.8 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | MDL MORPHEUS SCREEN CONDITION B2, DTT. |