5QU2
Crystal Structure of human Nck SH3.1 in complex with peptide PPPVPNPDY
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-17 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00005 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 50.650, 63.340, 99.680 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.890 - 1.040 |
R-factor | 0.1679 |
Rwork | 0.166 |
R-free | 0.20510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.014 |
RMSD bond angle | 1.914 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.890 | 49.890 | 1.080 |
High resolution limit [Å] | 1.050 | 4.700 | 1.050 |
Rmerge | 0.069 | 0.030 | 4.559 |
Rmeas | 0.075 | 0.032 | 4.991 |
Total number of observations | 445579 | ||
Number of reflections | 67794 | 923 | 3679 |
<I/σ(I)> | 9.61 | 45.59 | 0.32 |
Completeness [%] | 90.5 | 97.9 | 67.1 |
Redundancy | 6.57 | 6.431 | 5.909 |
CC(1/2) | 0.999 | 0.999 | 0.225 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M Bis-Tris/HCl pH 6.5, 2 M (NH4)2SO4 |