6SQ8
Structure of amide bond synthetase McbA from Marinactinospora thermotolerans
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2018-05-05 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 119.085, 131.028, 196.081 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.540 - 2.590 |
| R-factor | 0.2146 |
| Rwork | 0.213 |
| R-free | 0.24880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6h1b |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.337 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.540 | 2.660 |
| High resolution limit [Å] | 2.590 | 2.590 |
| Rmerge | 0.260 | 0.860 |
| Rpim | 0.130 | 0.470 |
| Number of reflections | 95977 | 6982 |
| <I/σ(I)> | 6.2 | 2.2 |
| Completeness [%] | 100.0 | |
| Redundancy | 8.1 | |
| CC(1/2) | 0.990 | 0.490 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 1.6 M sodium citrate pH 7.5; 6% (w/v) ethylene glycol |
