6EGL
Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing a D-Leu in the Second Coordination Sphere of a Non-metalated Tris-thiolate Binding Site
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-03-27 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | H 3 2 |
Unit cell lengths | 38.213, 38.213, 140.655 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 9.280 - 1.400 |
R-factor | 0.177 |
Rwork | 0.177 |
R-free | 0.18400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ljm |
RMSD bond length | 0.010 |
RMSD bond angle | 1.260 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | BUSTER-TNT (2.10.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.400 |
High resolution limit [Å] | 1.380 | 3.750 | 1.380 |
Rmerge | 0.063 | 0.054 | 0.531 |
Rmeas | 0.066 | 0.058 | 0.558 |
Rpim | 0.021 | 0.020 | 0.173 |
Total number of observations | 88359 | ||
Number of reflections | 8486 | 432 | 416 |
<I/σ(I)> | 10.5 | ||
Completeness [%] | 99.3 | 89.3 | 100 |
Redundancy | 10.4 | 8.5 | 10.4 |
CC(1/2) | 0.995 | 0.928 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M MES, pH 6.5, 25% PEG2000 MME |