6UDZ
S2 symmetric peptide design number 4 crystal form 1, Pugsley
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-22 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9792 |
Spacegroup name | P -1 |
Unit cell lengths | 10.850, 15.020, 21.620 |
Unit cell angles | 100.45, 101.68, 110.55 |
Refinement procedure
Resolution | 20.360 - 1.100 |
R-factor | 0.137 |
Rwork | 0.136 |
R-free | 0.14900 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.014 |
RMSD bond angle | 2.139 |
Data reduction software | XDS (20180126) |
Data scaling software | XSCALE (20180126) |
Phasing software | SHELXD (2013/2) |
Refinement software | PHENIX (V1.16) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.400 | 20.400 | 1.130 |
High resolution limit [Å] | 1.100 | 4.920 | 1.100 |
Rmerge | 0.064 | 0.073 | 0.063 |
Rmeas | 0.076 | 0.092 | 0.077 |
Number of reflections | 4083 | 45 | 246 |
<I/σ(I)> | 11.51 | 14.29 | 8.14 |
Completeness [%] | 83.6 | 77.6 | 67.8 |
Redundancy | 3.308 | 3.111 | 2.992 |
CC(1/2) | 0.991 | 0.984 | 0.994 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | 3.2 M ammonium sulfate, 0.1 M citrate, pH 5.0 |