5PTL
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 163)
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 | 55.345, 56.439, 101.859 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.090 - 1.530 |
R-factor | 0.1841 |
Rwork | 0.183 |
R-free | 0.20950 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.023 |
RMSD bond angle | 2.033 |
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] | 29.090 | 29.090 | 1.570 |
High resolution limit [Å] | 1.530 | 6.840 | 1.530 |
Rmerge | 0.080 | 0.044 | 0.872 |
Rmeas | 0.087 | 0.049 | 0.948 |
Rpim | 0.034 | 0.019 | 0.366 |
Total number of observations | 322956 | 3999 | 22986 |
Number of reflections | 48870 | ||
<I/σ(I)> | 13.2 | 39.4 | 2.3 |
Completeness [%] | 99.7 | 98.7 | 98.2 |
Redundancy | 6.6 | 6.3 | 6.5 |
CC(1/2) | 0.998 | 0.997 | 0.783 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |