5PQS
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 65)
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 | 55.023, 56.290, 101.811 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.060 - 1.820 |
R-factor | 0.1858 |
Rwork | 0.184 |
R-free | 0.21710 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.019 |
RMSD bond angle | 1.776 |
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] | 29.060 | 29.060 | 1.860 |
High resolution limit [Å] | 1.820 | 8.120 | 1.820 |
Rmerge | 0.071 | 0.020 | 0.796 |
Rmeas | 0.078 | 0.022 | 0.864 |
Rpim | 0.030 | 0.009 | 0.332 |
Total number of observations | 189903 | 2269 | 13080 |
Number of reflections | 28841 | ||
<I/σ(I)> | 19.4 | 69.1 | 2.6 |
Completeness [%] | 98.8 | 97.6 | 96 |
Redundancy | 6.6 | 5.9 | 6.5 |
CC(1/2) | 0.999 | 1.000 | 0.822 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |