5PC3
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 24)
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 | 82.060, 96.765, 58.129 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.060 - 1.800 |
R-factor | 0.1877 |
Rwork | 0.186 |
R-free | 0.21940 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.024 |
RMSD bond angle | 1.991 |
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] | 29.060 | 29.060 | 1.830 |
High resolution limit [Å] | 1.800 | 8.990 | 1.800 |
Rmerge | 0.090 | 0.033 | 1.130 |
Rmeas | 0.099 | 0.036 | 1.292 |
Rpim | 0.040 | 0.014 | 0.607 |
Total number of observations | 133695 | 1231 | 3158 |
Number of reflections | 21454 | ||
<I/σ(I)> | 11.1 | 31.6 | 1 |
Completeness [%] | 97.8 | 97.4 | 66.4 |
Redundancy | 6.2 | 6 | 3.7 |
CC(1/2) | 0.997 | 1.000 | 0.615 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |