5XKR
Crystal structure of Msmeg3575 in complex with benzoguanamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.076, 63.446, 108.573 |
| Unit cell angles | 90.00, 89.99, 90.00 |
Refinement procedure
| Resolution | 108.570 - 1.380 |
| R-factor | 0.12885 |
| Rwork | 0.128 |
| R-free | 0.15261 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xko |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.825 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | Auto-Rickshaw |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 108.570 | 1.450 |
| High resolution limit [Å] | 1.380 | 1.380 |
| Number of reflections | 145157 | |
| <I/σ(I)> | 25.7 | |
| Completeness [%] | 98.3 | |
| Redundancy | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 290 | 0.2 M magnesium acetate tetrahydrate, 0.1 M Tris HCl pH 6.2 and 15% PEG 8000 |
