8H7C
Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T) - Pt derivative
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-5A |
Synchrotron site | Photon Factory |
Beamline | BL-5A |
Temperature [K] | 95 |
Detector technology | PIXEL |
Collection date | 2018-11-18 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.073, 1.069, 1.045 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 47.986, 61.468, 128.991 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.150 |
R-factor | 0.2347 |
Rwork | 0.233 |
R-free | 0.27040 |
Structure solution method | MAD |
RMSD bond length | 0.009 |
RMSD bond angle | 1.265 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.190 |
High resolution limit [Å] | 2.150 | 5.830 | 2.150 |
Rmerge | 0.075 | 0.035 | 0.500 |
Rmeas | 0.078 | 0.037 | 0.532 |
Rpim | 0.022 | 0.011 | 0.174 |
Total number of observations | 119496 | ||
Number of reflections | 10257 | 612 | 375 |
<I/σ(I)> | 5.5 | ||
Completeness [%] | 95.5 | 100 | 71.6 |
Redundancy | 11.7 | 11.8 | 7.8 |
CC(1/2) | 1.000 | 0.922 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.9 | 293 | 0.1M Tris, 0.2M ammonium acetate, 8% PEG 3350 (soaking in 10mM K2PtCl4 for 1 day) |