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 | 2014-08-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 64.590, 64.590, 135.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.160 - 1.770 |
R-factor | 0.1994 |
Rwork | 0.198 |
R-free | 0.23180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y9o |
RMSD bond length | 0.014 |
RMSD bond angle | 1.637 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.3.6) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.160 | 29.160 | 1.820 |
High resolution limit [Å] | 1.770 | 7.920 | 1.770 |
Rmerge | 0.052 | 0.019 | 0.650 |
Rmeas | 0.057 | 0.021 | 0.705 |
Rpim | 0.022 | 0.008 | 0.267 |
Total number of observations | 178724 | 2112 | 13790 |
Number of reflections | 28763 | ||
<I/σ(I)> | 18.8 | 55.7 | 2.6 |
Completeness [%] | 99.6 | 98.4 | 99.9 |
Redundancy | 6.2 | 5.3 | 6.7 |
CC(1/2) | 0.999 | 1.000 | 0.851 |
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 Magnesium Chloride |