8AXH
Crystal structure of a MUC1-like glycopeptide containing the unnatural L-4-hydroxynorvaline in complex with scFv-SM3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-10 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9793 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.501, 68.490, 90.923 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.210 - 1.850 |
R-factor | 0.16832 |
Rwork | 0.167 |
R-free | 0.20597 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sm3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.546 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.950 |
High resolution limit [Å] | 1.850 | 1.850 |
Rpim | 0.040 | 0.340 |
Number of reflections | 17900 | 2199 |
<I/σ(I)> | 15.8 | |
Completeness [%] | 91.0 | 77.9 |
Redundancy | 8.5 | 8.3 |
CC(1/2) | 0.999 | 0.768 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 3350 disodium hydrogen phosphate |