5PG1
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 165)
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 | 81.835, 96.294, 57.768 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.880 - 1.490 |
R-factor | 0.2101 |
Rwork | 0.208 |
R-free | 0.24630 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.023 |
RMSD bond angle | 1.911 |
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] | 28.880 | 28.880 | 1.510 |
High resolution limit [Å] | 1.490 | 8.150 | 1.490 |
Rmerge | 0.068 | 0.031 | 0.579 |
Rmeas | 0.076 | 0.034 | 0.819 |
Rpim | 0.031 | 0.013 | 0.579 |
Total number of observations | 111345 | 1698 | 172 |
Number of reflections | 26259 | ||
<I/σ(I)> | 10.5 | 39.6 | 1 |
Completeness [%] | 69.8 | 98 | 9 |
Redundancy | 4.2 | 6.3 | 1.1 |
CC(1/2) | 0.998 | 0.997 | 0.367 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |