8BSA
Vc1313-LBD bound to D-arginine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-22 |
Detector | DECTRIS PILATUS3 X 2M |
Wavelength(s) | 0.8731 |
Spacegroup name | P 1 |
Unit cell lengths | 38.499, 44.557, 55.337 |
Unit cell angles | 75.81, 84.49, 74.74 |
Refinement procedure
Resolution | 37.120 - 1.900 |
Rwork | 0.191 |
R-free | 0.22450 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.007 |
RMSD bond angle | 0.956 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | Arcimboldo |
Refinement software | REFMAC (5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.120 | 1.968 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.086 | |
Rmeas | 0.103 | |
Rpim | 0.055 | |
Number of reflections | 26099 | 2611 |
<I/σ(I)> | 7.46 | |
Completeness [%] | 96.3 | |
Redundancy | 3.4 | |
CC(1/2) | 0.994 | 0.580 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.7 | 293 | 0.1 M Tris (base) bicine pH 8.6 - 8.8, 17 - 21% v/v PEG 500 MME, 8 - 10% w/v PEG 20000.Before setting up the drops 13 mg ml-1 Vc1313-LBD was mixed with 10 mM D-arginine from a 200 mM stock. The protein-ligand mixture was then mixed with reservoir solution in a 3:1 ratio. Before flash freezing the crystal in liquid nitrogen, the PEG concentrations were raised to 23% v/v PEG 500*MME, 12% w/v PEG 20000. |