4Y9O
PA3825-EAL Metal-Free-Apo Structure - Manganese Co-crystallisation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-10-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.77 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 64.530, 64.530, 134.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.150 - 1.810 |
| R-factor | 0.18496 |
| Rwork | 0.183 |
| R-free | 0.21551 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.392 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.150 | 1.857 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.046 | 0.313 |
| Number of reflections | 25106 | |
| <I/σ(I)> | 19.6 | 2.4 |
| Completeness [%] | 99.1 | 91.71 |
| Redundancy | 5.9 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.1 | 277 | 0.8 M sodium phosphate monobasic, 1.2 M potassium phosphate dibasic and 0.1 M sodium acetate pH 4.5, 0.2 M Manganese Chloride |
