6SCG
Structure of AdhE form 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-02 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9174 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 97.138, 97.138, 233.432 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.020 - 1.650 |
| R-factor | 0.1564 |
| Rwork | 0.155 |
| R-free | 0.18050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zdr |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.283 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.6) |
| Phasing software | PHASER |
| Refinement software | REFMAC (1.17.1_3660) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 89.680 | 50.020 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.108 | 0.030 | 2.056 |
| Rmeas | 0.111 | 0.031 | 2.132 |
| Rpim | 0.027 | 0.008 | 0.558 |
| Total number of observations | 15608 | 93051 | |
| Number of reflections | 134736 | 990 | 6564 |
| <I/σ(I)> | 19.1 | 74.1 | 1.4 |
| Completeness [%] | 100.0 | 99.6 | 99.4 |
| Redundancy | 17.7 | 15.8 | 14.2 |
| CC(1/2) | 1.000 | 1.000 | 0.577 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 289 | 0.1M MES pH 6.0 0.2M Li sulphate 20% PEG 4000 |
