5PFV
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 159)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-03-10 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 81.595, 96.072, 57.853 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.930 - 1.720 |
R-factor | 0.1925 |
Rwork | 0.191 |
R-free | 0.22280 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.026 |
RMSD bond angle | 2.053 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.29) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.930 | 28.930 | 1.750 |
High resolution limit [Å] | 1.720 | 8.770 | 1.720 |
Rmerge | 0.081 | 0.036 | 0.746 |
Rmeas | 0.089 | 0.040 | 0.884 |
Rpim | 0.036 | 0.016 | 0.460 |
Total number of observations | 136806 | 1329 | 2751 |
Number of reflections | 23990 | ||
<I/σ(I)> | 10.2 | 30.4 | 1 |
Completeness [%] | 97.8 | 97.6 | 70 |
Redundancy | 5.7 | 6.1 | 2.8 |
CC(1/2) | 0.997 | 0.996 | 0.679 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |