5QIP
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102153
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-05-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.580, 57.980, 50.300 |
Unit cell angles | 90.00, 116.68, 90.00 |
Refinement procedure
Resolution | 23.790 - 1.630 |
R-factor | 0.1769 |
Rwork | 0.176 |
R-free | 0.20430 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1tff |
RMSD bond length | 0.015 |
RMSD bond angle | 1.737 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 23.780 | 23.780 | 1.670 |
High resolution limit [Å] | 1.630 | 7.290 | 1.630 |
Rmerge | 0.070 | 0.020 | 0.991 |
Rmeas | 0.084 | 0.024 | 1.180 |
Rpim | 0.045 | 0.013 | 0.634 |
Total number of observations | 101156 | 1149 | 7571 |
Number of reflections | 30436 | ||
<I/σ(I)> | 10.8 | 43.7 | 1.2 |
Completeness [%] | 99.4 | 92.8 | 99.6 |
Redundancy | 3.3 | 3.4 | 3.4 |
CC(1/2) | 0.998 | 0.999 | 0.484 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 16% PEG4K, 0.1M HEPES pH 7.0, 8% 2-propanol, 5 mM DTT |