6EGP
Crystal Structure of a Trigonal Pyramidal Pb(II)S3 Complex in a Three-stranded Coiled coil Peptide
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 | 2015-04-01 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 37.726, 37.726, 140.042 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.610 - 1.770 |
| R-factor | 0.185 |
| Rwork | 0.184 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6egl |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| 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 | 1.800 |
| High resolution limit [Å] | 1.770 | 4.800 | 1.770 |
| Rmerge | 0.140 | 0.119 | 0.477 |
| Rmeas | 0.151 | 0.133 | 0.510 |
| Rpim | 0.056 | 0.056 | 0.176 |
| Total number of observations | 34544 | ||
| Number of reflections | 4012 | ||
| <I/σ(I)> | 7.9 | ||
| Completeness [%] | 99.4 | 93.6 | 100 |
| Redundancy | 8.6 | 6 | 8.1 |
| CC(1/2) | 0.990 | 0.948 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 20% v/v PEG3350, 0.2 M sodium acetate |
