5PEC
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 105)
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 | 82.538, 96.519, 57.830 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.920 - 1.850 |
R-factor | 0.1949 |
Rwork | 0.193 |
R-free | 0.22900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.024 |
RMSD bond angle | 1.985 |
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] | 28.920 | 28.920 | 1.890 |
High resolution limit [Å] | 1.840 | 8.850 | 1.840 |
Rmerge | 0.091 | 0.035 | 0.778 |
Rmeas | 0.099 | 0.038 | 0.850 |
Rpim | 0.039 | 0.016 | 0.335 |
Total number of observations | 128010 | 1304 | 6490 |
Number of reflections | 20094 | ||
<I/σ(I)> | 14.1 | 40.1 | 1.8 |
Completeness [%] | 99.1 | 97.6 | 88 |
Redundancy | 6.4 | 6 | 5.7 |
CC(1/2) | 0.998 | 0.997 | 0.881 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |