5PU5
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 183)
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 | 2014-08-28 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.465, 56.578, 101.791 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.100 - 1.550 |
R-factor | 0.1928 |
Rwork | 0.191 |
R-free | 0.22840 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.022 |
RMSD bond angle | 1.942 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.6) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.100 | 29.100 | 1.590 |
High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
Rmerge | 0.050 | 0.019 | 0.836 |
Rmeas | 0.054 | 0.021 | 0.906 |
Rpim | 0.021 | 0.008 | 0.345 |
Total number of observations | 310757 | 3840 | 22181 |
Number of reflections | 45831 | ||
<I/σ(I)> | 22.1 | 87.6 | 2.4 |
Completeness [%] | 97.1 | 98.4 | 96 |
Redundancy | 6.8 | 6.3 | 6.7 |
CC(1/2) | 1.000 | 1.000 | 0.786 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |