6UFA
S4 symmetric peptide design number 1, Tim zinc-bound form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-22 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.729300 |
Spacegroup name | P -1 |
Unit cell lengths | 20.960, 20.980, 26.880 |
Unit cell angles | 106.10, 94.81, 89.43 |
Refinement procedure
Resolution | 20.001 - 0.770 |
Rwork | 0.126 |
R-free | 0.13180 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.006 |
RMSD bond angle | 1.594 |
Data reduction software | XDS (20180126) |
Data scaling software | XSCALE (20180126) |
Phasing software | SHELXT |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.880 | 20.880 | 0.790 |
High resolution limit [Å] | 0.770 | 3.440 | 0.770 |
Rmerge | 0.039 | 0.035 | 0.236 |
Rmeas | 0.046 | 0.041 | 0.283 |
Number of reflections | 46103 | 573 | 2954 |
<I/σ(I)> | 15.3 | 32.86 | 3.95 |
Completeness [%] | 88.7 | 98.3 | 77.2 |
Redundancy | 3.597 | 3.611 | 3.244 |
CC(1/2) | 0.999 | 0.997 | 0.962 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 1.1 M sodium malonate, 0.1 M HEPES, pH 7, 0.5% (w/v) Jeffamine ED-2003 |