5PF4
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 133)
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 | 81.911, 96.615, 57.856 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.930 - 2.010 |
R-factor | 0.2033 |
Rwork | 0.201 |
R-free | 0.24930 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.019 |
RMSD bond angle | 1.755 |
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 | 2.070 |
High resolution limit [Å] | 2.010 | 9.000 | 2.010 |
Rmerge | 0.105 | 0.033 | 1.025 |
Rmeas | 0.115 | 0.036 | 1.123 |
Rpim | 0.046 | 0.014 | 0.450 |
Total number of observations | 96538 | 1236 | 6443 |
Number of reflections | 15364 | ||
<I/σ(I)> | 14.9 | 44.3 | 2.3 |
Completeness [%] | 98.7 | 97.3 | 94.7 |
Redundancy | 6.3 | 6.1 | 6 |
CC(1/2) | 0.995 | 0.999 | 0.713 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |