5D2E
crystal structure of an N-terminal ketoreductase from macrolactin assembly line
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2015-07-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 92.627, 110.933, 139.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.720 |
R-factor | 0.185 |
Rwork | 0.183 |
R-free | 0.21620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4j1s |
RMSD bond length | 0.018 |
RMSD bond angle | 1.855 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.766 |
High resolution limit [Å] | 1.720 | 1.721 |
Rmerge | 0.063 | 0.574 |
Number of reflections | 68897 | |
<I/σ(I)> | 18.85 | 2.14 |
Completeness [%] | 95.3 | 76.06 |
Redundancy | 7 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 299 | PEG3350, sodium malonate |