7BJ9
Structure of Sfh-I with 2-Mercaptomethyl-thiazolidine L-anti-1a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-05-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 33.083, 88.071, 72.061 |
| Unit cell angles | 90.00, 90.51, 90.00 |
Refinement procedure
| Resolution | 72.058 - 1.210 |
| R-factor | 0.136814275367 |
| Rwork | 0.136 |
| R-free | 0.15244 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ew0 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.204 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.060 | 1.230 |
| High resolution limit [Å] | 1.210 | 1.210 |
| Rpim | 0.050 | 0.901 |
| Number of reflections | 125135 | 39153 |
| <I/σ(I)> | 8.9 | 1.9 |
| Completeness [%] | 99.8 | 99.1 |
| Redundancy | 6.4 | 6.4 |
| CC(1/2) | 0.998 | 0.566 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.2M sodium acetate, 27% w/v PEG 3350, pH 7.0 |
