7O2Z
Crystal structure of the anti-PAS Fab 2.2 in complex with its epitope peptide
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 | 2019-05-29 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.91840 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 121.996, 121.996, 138.437 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.630 - 2.550 |
R-factor | 0.1971 |
Rwork | 0.195 |
R-free | 0.23760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qq9 |
RMSD bond length | 0.004 |
RMSD bond angle | 1.327 |
Data reduction software | XDS (16.8.2013) |
Data scaling software | XSCALE (Mar 15, 2019) |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.630 | 34.630 | 2.650 |
High resolution limit [Å] | 2.550 | 10.000 | 2.550 |
Rmerge | 0.209 | 0.077 | 0.736 |
Rmeas | 0.213 | 0.079 | 0.751 |
Total number of observations | 454683 | ||
Number of reflections | 17370 | 333 | 1866 |
<I/σ(I)> | 16.98 | 38.01 | 5.12 |
Completeness [%] | 99.9 | 96 | 100 |
Redundancy | 26.176 | 21.778 | 25.171 |
CC(1/2) | 0.998 | 0.998 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 11% (w/v) PEG 6000 100 mM Tris/HCl pH 8 200 mM MgCl2 |