6SCI
Structure of AdhE form 1
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 | 2014-12-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97957 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 71.030, 96.730, 122.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.250 - 1.950 |
| R-factor | 0.1842 |
| Rwork | 0.182 |
| R-free | 0.21690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6scr |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.031 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER |
| Refinement software | REFMAC (1.17.1_3660) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 76.010 | 57.250 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
| Rmerge | 0.098 | 0.052 | 0.672 |
| Rmeas | 0.111 | 0.060 | 0.760 |
| Rpim | 0.052 | 0.030 | 0.348 |
| Total number of observations | 2926 | 20626 | |
| Number of reflections | 62248 | 777 | 4582 |
| <I/σ(I)> | 10.1 | 26.7 | 2.3 |
| Completeness [%] | 99.7 | 96.4 | 99.8 |
| Redundancy | 4.4 | 3.8 | 4.5 |
| CC(1/2) | 0.996 | 0.994 | 0.718 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 289 | 0.1M Na Hepes pH 7.0 15% PEG 4000 |
