5Q4Y
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 99)
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 | 51.830, 57.050, 115.090 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.830 - 1.690 |
R-factor | 0.2081 |
Rwork | 0.206 |
R-free | 0.25430 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.018 |
RMSD bond angle | 1.818 |
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] | 31.830 | 31.830 | 1.730 |
High resolution limit [Å] | 1.690 | 7.560 | 1.690 |
Rmerge | 0.093 | 0.031 | 1.844 |
Rmeas | 0.101 | 0.034 | 2.006 |
Rpim | 0.039 | 0.014 | 0.781 |
Total number of observations | 252597 | 3087 | 18340 |
Number of reflections | 39028 | ||
<I/σ(I)> | 12.5 | 52.3 | 0.9 |
Completeness [%] | 99.9 | 98.5 | 99.9 |
Redundancy | 6.5 | 6 | 6.4 |
CC(1/2) | 0.999 | 0.999 | 0.466 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |