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 |