6EGN
Crystal Structure of a Three-stranded Coiled Coil Peptide Containing a Trigonal Planar Hg(II)S3 Site Modified by D-Leu in the Second Coordination Sphere
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-19 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.636, 80.508, 88.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.140 - 1.840 |
R-factor | 0.198 |
Rwork | 0.197 |
R-free | 0.20900 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.010 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AutoSol |
Refinement software | BUSTER-TNT (2.10.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.870 |
High resolution limit [Å] | 1.840 | 4.990 | 1.840 |
Rmerge | 0.102 | 0.087 | 0.468 |
Rmeas | 0.110 | 0.095 | 0.501 |
Rpim | 0.040 | 0.037 | 0.174 |
Total number of observations | 178615 | ||
Number of reflections | 20279 | 1014 | 1011 |
<I/σ(I)> | 6.7 | ||
Completeness [%] | 97.0 | 86.3 | 99.4 |
Redundancy | 8.8 | 7.1 | 8.2 |
CC(1/2) | 0.987 | 0.905 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M L-Proline, 0.1 M HEPES, pH 7.5, 10% w/v PEG3350 |