5HWR
MvaS in complex with coenzyme A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-06-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 73.162, 73.162, 276.899 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.697 - 1.500 |
| R-factor | 0.1258 |
| Rwork | 0.124 |
| R-free | 0.15690 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.311 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.12) |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.700 | 41.700 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.133 | 0.030 | 1.352 |
| Rmeas | 0.137 | 0.031 | 1.398 |
| Rpim | 0.034 | 0.008 | 0.352 |
| Total number of observations | 1143902 | 7616 | 52866 |
| Number of reflections | 71372 | ||
| <I/σ(I)> | 17.3 | 65.3 | 2.4 |
| Completeness [%] | 99.9 | 99.4 | 99.5 |
| Redundancy | 16 | 13.3 | 15.3 |
| CC(1/2) | 0.999 | 1.000 | 0.755 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 2.2 M (NH4)2SO4, 0.2 M disodium tartrate |
