5PTA
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 154)
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 | 55.808, 56.585, 101.880 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.120 - 2.190 |
R-factor | 0.1974 |
Rwork | 0.195 |
R-free | 0.24350 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.014 |
RMSD bond angle | 1.560 |
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] | 29.120 | 29.120 | 2.250 |
High resolution limit [Å] | 2.190 | 9.800 | 2.190 |
Rmerge | 0.142 | 0.020 | 0.896 |
Rmeas | 0.155 | 0.022 | 0.980 |
Rpim | 0.059 | 0.009 | 0.389 |
Total number of observations | 110656 | 1348 | 7178 |
Number of reflections | 16949 | ||
<I/σ(I)> | 12.9 | 63.5 | 2.2 |
Completeness [%] | 98.6 | 96.2 | 96.1 |
Redundancy | 6.5 | 5.9 | 6 |
CC(1/2) | 0.997 | 1.000 | 0.834 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |