5Q7O
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 197)
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 | 52.126, 57.335, 115.119 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.340 - 1.320 |
R-factor | 0.2164 |
Rwork | 0.215 |
R-free | 0.23680 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.024 |
RMSD bond angle | 2.087 |
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] | 57.340 | 57.340 | 1.350 |
High resolution limit [Å] | 1.320 | 5.900 | 1.320 |
Rmerge | 0.079 | 0.067 | 1.276 |
Rmeas | 0.086 | 0.074 | 1.456 |
Rpim | 0.034 | 0.030 | 0.687 |
Total number of observations | 496025 | 6284 | 26306 |
Number of reflections | 81889 | ||
<I/σ(I)> | 8.8 | 24.4 | 1.1 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 6.1 | 6 | 4.4 |
CC(1/2) | 0.997 | 0.994 | 0.530 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |