5PU2
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 180)
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 | 55.458, 56.540, 101.804 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.100 - 1.590 |
R-factor | 0.1876 |
Rwork | 0.186 |
R-free | 0.22030 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.023 |
RMSD bond angle | 2.028 |
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 | 1.630 |
High resolution limit [Å] | 1.590 | 7.100 | 1.590 |
Rmerge | 0.053 | 0.018 | 0.850 |
Rmeas | 0.058 | 0.020 | 0.928 |
Rpim | 0.022 | 0.008 | 0.367 |
Total number of observations | 287917 | 3576 | 19020 |
Number of reflections | 43742 | ||
<I/σ(I)> | 21.1 | 83.9 | 2.2 |
Completeness [%] | 99.6 | 98.7 | 97.3 |
Redundancy | 6.6 | 6.2 | 6.2 |
CC(1/2) | 1.000 | 1.000 | 0.763 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |