5QOM
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000576a
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 | 2016-12-15 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.920, 61.250, 65.570 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.760 - 1.870 |
R-factor | 0.2024 |
Rwork | 0.200 |
R-free | 0.25180 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5mp0 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.822 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.29) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.690 | 38.690 | 1.920 |
High resolution limit [Å] | 1.870 | 8.360 | 1.870 |
Rmerge | 0.077 | 0.024 | 1.729 |
Rmeas | 0.084 | 0.026 | 1.870 |
Rpim | 0.033 | 0.011 | 0.704 |
Total number of observations | 107510 | 1290 | 8161 |
Number of reflections | 16469 | ||
<I/σ(I)> | 12.7 | 48.4 | 1.3 |
Completeness [%] | 99.6 | 97.7 | 98.9 |
Redundancy | 6.5 | 5.9 | 6.9 |
CC(1/2) | 0.999 | 0.999 | 0.598 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 277 | 0.1 M acetate, pH 4.5, 5-25% PEG3350 |