Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-12 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 |
Unit cell lengths | 57.423, 69.521, 124.481 |
Unit cell angles | 89.88, 89.94, 65.57 |
Refinement procedure
Resolution | 29.870 - 2.140 |
R-factor | 0.1961 |
Rwork | 0.195 |
R-free | 0.27930 |
RMSD bond length | 0.020 |
RMSD bond angle | 2.058 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.220 |
High resolution limit [Å] | 2.140 | 4.610 | 2.140 |
Rmerge | 0.053 | 0.025 | 0.576 |
Rmeas | 0.061 | 0.028 | 0.684 |
Rpim | 0.032 | 0.014 | 0.366 |
Total number of observations | 348230 | ||
Number of reflections | 95569 | ||
<I/σ(I)> | 9.9 | ||
Completeness [%] | 99.4 | 99.9 | 98.6 |
Redundancy | 3.6 | 3.9 | 3.3 |
CC(1/2) | 0.999 | 0.747 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Mg formate, 20% PEG 3350 |