5PR2
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 75)
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 | 55.452, 56.618, 102.102 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.170 - 2.100 |
R-factor | 0.2015 |
Rwork | 0.200 |
R-free | 0.24010 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.017 |
RMSD bond angle | 1.675 |
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] | 29.170 | 29.170 | 2.160 |
High resolution limit [Å] | 2.100 | 9.410 | 2.100 |
Rmerge | 0.176 | 0.042 | 0.860 |
Rmeas | 0.192 | 0.046 | 0.941 |
Rpim | 0.075 | 0.018 | 0.374 |
Total number of observations | 122924 | 1511 | 8512 |
Number of reflections | 19258 | ||
<I/σ(I)> | 10.3 | 38.3 | 2.3 |
Completeness [%] | 99.8 | 97 | 98.7 |
Redundancy | 6.4 | 5.9 | 6.2 |
CC(1/2) | 0.993 | 0.999 | 0.828 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |