Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 87.725, 118.573, 138.709 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.303 - 2.167 |
Rwork | 0.213 |
R-free | 0.25130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in house model |
RMSD bond length | 0.003 |
RMSD bond angle | 1.220 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.303 | 2.300 |
High resolution limit [Å] | 2.167 | 2.170 |
Rmeas | 0.138 | |
Number of reflections | 38659 | 6104 |
<I/σ(I)> | 10.85 | 1.71 |
Completeness [%] | 99.7 | |
Redundancy | 5.01 | |
CC(1/2) | 0.998 | 0.651 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M sodium acetate buffer pH 4.9, 2.13-2.145M sodium malonate |