5L40
polyketide ketoreductase SimC7 - apo crystal form 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-04-26 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9173 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 52.380, 52.380, 213.610 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.400 - 1.600 |
R-factor | 0.1907 |
Rwork | 0.189 |
R-free | 0.21830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5l3z |
RMSD bond length | 0.010 |
RMSD bond angle | 1.376 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.17) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 53.400 | 53.400 | 1.640 |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.066 | 0.025 | 1.814 |
Rmeas | 0.069 | ||
Rpim | 0.021 | ||
Total number of observations | 435288 | ||
Number of reflections | 40514 | ||
<I/σ(I)> | 20 | ||
Completeness [%] | 99.9 | 99.9 | 99.7 |
Redundancy | 10.7 | 8.7 | 10.9 |
CC(1/2) | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | NULL |