5QIR
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102305
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 | 2017-06-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.300, 58.462, 49.794 |
Unit cell angles | 90.00, 115.94, 90.00 |
Refinement procedure
Resolution | 29.250 - 1.430 |
R-factor | 0.1363 |
Rwork | 0.134 |
R-free | 0.18200 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1tff |
RMSD bond length | 0.019 |
RMSD bond angle | 2.174 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.230 | 29.230 | 1.470 |
High resolution limit [Å] | 1.430 | 6.400 | 1.430 |
Rmerge | 0.047 | 0.017 | 0.626 |
Rmeas | 0.056 | 0.020 | 0.768 |
Rpim | 0.030 | 0.011 | 0.440 |
Total number of observations | 149224 | 1747 | 9515 |
Number of reflections | 44605 | ||
<I/σ(I)> | 14.3 | 57.4 | 1.7 |
Completeness [%] | 99.0 | 98.5 | 97.4 |
Redundancy | 3.3 | 3.3 | 2.9 |
CC(1/2) | 0.999 | 1.000 | 0.636 |
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 |