5Q3A
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 38)
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 | 52.030, 57.070, 115.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.040 - 1.480 |
R-factor | 0.1912 |
Rwork | 0.190 |
R-free | 0.21610 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.024 |
RMSD bond angle | 2.114 |
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] | 21.040 | 21.040 | 1.520 |
High resolution limit [Å] | 1.480 | 6.620 | 1.480 |
Rmerge | 0.077 | 0.031 | 1.586 |
Rmeas | 0.084 | 0.034 | 1.729 |
Rpim | 0.032 | 0.013 | 0.680 |
Total number of observations | 380093 | 4405 | 26615 |
Number of reflections | 57867 | ||
<I/σ(I)> | 13.1 | 47.4 | 1.2 |
Completeness [%] | 99.9 | 96.9 | 99.7 |
Redundancy | 6.6 | 6.1 | 6.3 |
CC(1/2) | 0.999 | 0.998 | 0.459 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |