5PTS
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 170)
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 | 55.450, 56.520, 101.860 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.930 - 1.450 |
R-factor | 0.1905 |
Rwork | 0.189 |
R-free | 0.22010 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.025 |
RMSD bond angle | 2.190 |
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] | 50.930 | 55.450 | 1.490 |
High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
Rmerge | 0.051 | 0.038 | 0.609 |
Rmeas | 0.056 | 0.042 | 0.657 |
Rpim | 0.021 | 0.017 | 0.245 |
Total number of observations | 380150 | 4752 | 27878 |
Number of reflections | 55834 | ||
<I/σ(I)> | 18.5 | 48.8 | 3 |
Completeness [%] | 97.3 | 99.3 | 95.2 |
Redundancy | 6.8 | 6.4 | 7 |
CC(1/2) | 0.999 | 0.997 | 0.901 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |