5HEC
CgT structure in dimer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-04-06 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 |
| Unit cell lengths | 180.044, 180.044, 62.985 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.011 - 2.395 |
| R-factor | 0.1659 |
| Rwork | 0.163 |
| R-free | 0.20370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bcv |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.111 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.500 |
| High resolution limit [Å] | 2.395 | 2.395 |
| Rmerge | 0.095 | 0.459 |
| Number of reflections | 29923 | |
| <I/σ(I)> | 38.6 | 6.2 |
| Completeness [%] | 99.9 | 98.77 |
| Redundancy | 5.7 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Sodium citrate tribasic dehydrate pH 5.5, 22% PEG 1000 |
