7ZSQ
human purine nucleoside phosphorylase in complex with JS-555
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.070, 90.930, 143.070 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.380 - 1.770 |
R-factor | 0.1823 |
Rwork | 0.182 |
R-free | 0.21370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1g2o |
RMSD bond length | 0.011 |
RMSD bond angle | 1.694 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.380 | 48.380 | 1.880 |
High resolution limit [Å] | 1.770 | 5.280 | 1.770 |
Rmerge | 0.161 | 0.043 | 2.515 |
Rmeas | 0.174 | 0.047 | 2.710 |
Total number of observations | 976139 | ||
Number of reflections | 140249 | 5268 | 22599 |
<I/σ(I)> | 8.39 | 36.94 | 0.62 |
Completeness [%] | 99.9 | 99.8 | 99.6 |
Redundancy | 6.96 | 6.927 | 7.187 |
CC(1/2) | 0.997 | 0.999 | 0.253 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 30.00 % v/v Polyethylene glycol 400; 100 mM HEPES; pH 7.5; 200 mM Magnesium chloride; 1 mM TEW |