5PEM
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 115)
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 | 80.845, 96.600, 58.339 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.170 - 1.970 |
R-factor | 0.1767 |
Rwork | 0.175 |
R-free | 0.21710 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.020 |
RMSD bond angle | 1.806 |
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] | 29.170 | 29.170 | 2.020 |
High resolution limit [Å] | 1.970 | 8.800 | 1.970 |
Rmerge | 0.084 | 0.029 | 0.809 |
Rmeas | 0.092 | 0.032 | 0.886 |
Rpim | 0.036 | 0.013 | 0.354 |
Total number of observations | 106277 | 1333 | 6641 |
Number of reflections | 16453 | ||
<I/σ(I)> | 15.9 | 57.6 | 2.1 |
Completeness [%] | 99.3 | 97.6 | 93.6 |
Redundancy | 6.5 | 6.1 | 5.9 |
CC(1/2) | 0.999 | 0.999 | 0.790 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |