5PTX
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 175)
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 | 55.530, 56.500, 101.870 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.940 - 1.600 |
R-factor | 0.1931 |
Rwork | 0.191 |
R-free | 0.22770 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.022 |
RMSD bond angle | 1.933 |
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] | 50.940 | 55.530 | 1.640 |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.076 | 0.033 | 0.837 |
Rmeas | 0.082 | 0.037 | 0.913 |
Rpim | 0.031 | 0.015 | 0.360 |
Total number of observations | 283527 | 3545 | 19375 |
Number of reflections | 42387 | ||
<I/σ(I)> | 15 | 47 | 2.3 |
Completeness [%] | 98.6 | 98.8 | 98.2 |
Redundancy | 6.7 | 6.3 | 6.3 |
CC(1/2) | 0.999 | 0.998 | 0.819 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |