5PFF
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 144)
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 | 82.576, 96.737, 57.958 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.980 - 1.960 |
R-factor | 0.1887 |
Rwork | 0.187 |
R-free | 0.22410 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.020 |
RMSD bond angle | 1.794 |
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] | 28.980 | 28.980 | 2.010 |
High resolution limit [Å] | 1.950 | 8.510 | 1.950 |
Rmerge | 0.095 | 0.030 | 1.086 |
Rmeas | 0.104 | 0.033 | 1.222 |
Rpim | 0.042 | 0.013 | 0.546 |
Total number of observations | 98248 | 1482 | 3106 |
Number of reflections | 16623 | ||
<I/σ(I)> | 13.4 | 41.3 | 1.3 |
Completeness [%] | 96.5 | 97.7 | 57.9 |
Redundancy | 5.9 | 6.1 | 4 |
CC(1/2) | 0.998 | 0.999 | 0.545 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |