5PTE
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 157)
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 | 55.207, 56.362, 101.725 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.670 - 1.630 |
R-factor | 0.1867 |
Rwork | 0.185 |
R-free | 0.21990 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.022 |
RMSD bond angle | 1.941 |
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] | 21.670 | 21.670 | 1.730 |
High resolution limit [Å] | 1.630 | 4.890 | 1.630 |
Rmerge | 0.135 | 0.097 | 0.616 |
Rmeas | 0.150 | 0.108 | 0.691 |
Rpim | 0.065 | 0.045 | 0.306 |
Total number of observations | 212038 | 9443 | 31249 |
Number of reflections | 40169 | ||
<I/σ(I)> | 6.8 | 12.6 | 2.4 |
Completeness [%] | 99.6 | 98.8 | 99.7 |
Redundancy | 5.3 | 5.8 | 4.9 |
CC(1/2) | 0.984 | 0.982 | 0.726 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |