5Q7T
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 202)
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 | 2017-04-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.019, 57.118, 115.031 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.110 - 1.670 |
R-factor | 0.2106 |
Rwork | 0.209 |
R-free | 0.25020 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.018 |
RMSD bond angle | 1.797 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 57.110 | 57.110 | 1.710 |
High resolution limit [Å] | 1.670 | 7.470 | 1.670 |
Rmerge | 0.105 | 0.025 | 1.698 |
Rmeas | 0.114 | 0.028 | 1.851 |
Rpim | 0.045 | 0.011 | 0.730 |
Total number of observations | 259903 | 3311 | 18569 |
Number of reflections | 40612 | ||
<I/σ(I)> | 9.4 | 39.2 | 1.1 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 6.4 | 6.2 | 6.3 |
CC(1/2) | 0.999 | 1.000 | 0.479 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |