6UHT
Crystal structure of BoNT/B receptor-binding domain in complex with VHH JLI-G10
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 | CCD |
Collection date | 2015-10-11 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97918 |
Spacegroup name | P 63 |
Unit cell lengths | 223.147, 223.147, 58.491 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 96.625 - 2.200 |
R-factor | 0.195082532664 |
Rwork | 0.194 |
R-free | 0.21102 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nm1 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.120 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER (1.9_1692) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 111.570 | 2.240 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.096 | 0.722 |
Rpim | 0.076 | 0.565 |
Number of reflections | 84263 | 4520 |
<I/σ(I)> | 10.2 | |
Completeness [%] | 99.2 | |
Redundancy | 4.9 | |
CC(1/2) | 0.994 | 0.733 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 15 % PEG 20000 and 0.1 M MES pH 6.5 |