5I85
aSMase with zinc and phosphocholine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 90 |
Detector technology | CCD |
Collection date | 2015-01-08 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | P 64 2 2 |
Unit cell lengths | 131.601, 131.601, 188.573 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.175 - 2.500 |
R-factor | 0.1919 |
Rwork | 0.190 |
R-free | 0.22180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5i81 |
RMSD bond length | 0.018 |
RMSD bond angle | 0.885 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.21) |
Phasing software | MOLREP |
Refinement software | PHENIX ((dev_2229: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.700 | 31.175 | 2.640 |
High resolution limit [Å] | 2.500 | 7.910 | 2.500 |
Rmerge | 0.040 | 0.822 | |
Number of reflections | 34056 | ||
<I/σ(I)> | 12.6 | 15.6 | 0.9 |
Completeness [%] | 99.9 | 98.3 | 100 |
Redundancy | 17.3 | 18.5 | 13.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | phosphocholine soaked in well solution containing 1.5 M ammonium sulfate, 0.1 M sodium acetate pH 5.0-5.5, 12% glycerol. |