6CWR
Crystal structure of SpaA-SLH/G46A/G109A in complex with 4,6-Pyr-beta-D-ManNAcOMe
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 289 |
| Detector technology | CCD |
| Collection date | 2016-06-27 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 32.543, 65.834, 71.919 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.240 |
| R-factor | 0.1483 |
| Rwork | 0.147 |
| R-free | 0.17890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6cwc |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.481 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.280 |
| High resolution limit [Å] | 1.240 | 2.840 | 1.240 |
| Rmerge | 0.040 | 0.030 | 0.693 |
| Rmeas | 0.045 | 0.033 | 0.844 |
| Rpim | 0.020 | 0.013 | 0.473 |
| Total number of observations | 181698 | ||
| Number of reflections | 44339 | ||
| <I/σ(I)> | 16.1 | ||
| Completeness [%] | 99.2 | 99.8 | 97.3 |
| Redundancy | 4.1 | 5.8 | 2.8 |
| CC(1/2) | 0.999 | 0.660 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M Bis-Tris, pH 6.5, 28% PEG2000 MME |
