5Q5I
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 119)
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 | 52.111, 57.194, 115.047 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.160 - 1.650 |
R-factor | 0.2141 |
Rwork | 0.212 |
R-free | 0.25180 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.019 |
RMSD bond angle | 1.811 |
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] | 57.160 | 57.160 | 1.690 |
High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
Rmerge | 0.132 | 0.063 | 1.969 |
Rmeas | 0.144 | 0.068 | 2.143 |
Rpim | 0.056 | 0.027 | 0.840 |
Total number of observations | 269650 | 3469 | 19566 |
Number of reflections | 42265 | ||
<I/σ(I)> | 7.4 | 21.7 | 1.3 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 6.4 | 6.2 | 6.4 |
CC(1/2) | 0.997 | 0.997 | 0.527 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |