5Q4R
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 92)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Detector technology | PIXEL |
Collection date | 2016-09-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.950, 58.290, 114.630 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.310 - 2.000 |
R-factor | 0.2371 |
Rwork | 0.235 |
R-free | 0.27760 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.019 |
RMSD bond angle | 1.842 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.27) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 57.310 | 57.310 | 1.600 |
High resolution limit [Å] | 1.560 | 6.980 | 1.560 |
Rmerge | 0.110 | 0.040 | 1.612 |
Rmeas | 0.119 | 0.044 | 1.747 |
Rpim | 0.046 | 0.018 | 0.670 |
Total number of observations | 330657 | 3945 | 24760 |
Number of reflections | 50417 | ||
<I/σ(I)> | 11 | 39.3 | 1.2 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 6.6 | 5.9 | 6.8 |
CC(1/2) | 0.998 | 0.997 | 0.547 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |