Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-04-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.853, 68.693, 109.198 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 16.530 - 1.300 |
R-factor | 0.1011 |
Rwork | 0.100 |
R-free | 0.12430 |
Structure solution method | SAD |
RMSD bond length | 0.020 |
RMSD bond angle | 2.070 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | SHELXCD |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.145 | 1.320 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.040 | 0.070 |
Number of reflections | 66898 | 3479 |
<I/σ(I)> | 34.1 | |
Completeness [%] | 99.5 | 98.7 |
Redundancy | 6.5 | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277 | 0.2 M LiCl, 10% PEG6000, 0.1 M sodium acetate, pH 5 |