8H7D
Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
Synchrotron site | Photon Factory |
Beamline | AR-NW12A |
Temperature [K] | 95 |
Detector technology | CCD |
Collection date | 2017-12-23 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.00 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 47.986, 61.928, 127.639 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.200 |
R-factor | 0.24845 |
Rwork | 0.246 |
R-free | 0.30255 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8h7c |
RMSD bond length | 0.011 |
RMSD bond angle | 1.325 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.280 |
High resolution limit [Å] | 2.200 | 4.740 | 2.200 |
Rmerge | 0.142 | 0.078 | 0.952 |
Rmeas | 0.147 | 0.082 | 0.995 |
Rpim | 0.040 | 0.022 | 0.285 |
Number of reflections | 10016 | 1081 | 974 |
<I/σ(I)> | 6.1 | ||
Completeness [%] | 99.9 | 99.4 | 100 |
Redundancy | 13.3 | 13.2 | 11.9 |
CC(1/2) | 0.998 | 0.845 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.1M Tris, 0.2M ammonium acetate, 20% PEG 3350 |