8WCH
Crystal structure of SAR11_0655 bound to a co-purified ligand, L-pyroglutamate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL32XU |
Synchrotron site | SPring-8 |
Beamline | BL32XU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-06-28 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 122.204, 122.204, 125.908 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.304 - 1.519 |
Rwork | 0.150 |
R-free | 0.18670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | AlphaFold |
RMSD bond length | 0.009 |
RMSD bond angle | 1.569 |
Data reduction software | XDS (Jun 30, 2023) |
Data scaling software | XDS (Jun 30, 2023) |
Phasing software | MOLREP (11.9.02) |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.846 | 1.610 |
High resolution limit [Å] | 1.519 | 1.520 |
Rmerge | 0.133 | 3.180 |
Rmeas | 0.136 | 3.260 |
Number of reflections | 146122 | 23258 |
<I/σ(I)> | 14.89 | 0.95 |
Completeness [%] | 99.9 | 99.6 |
Redundancy | 20.9 | |
CC(1/2) | 0.999 | 0.506 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 3.5 | 293 | 1.5 uL 0.1 M sodium citrate pH 3.5, 0.15 M lithium sulfate, 16% (w/v) PEG 6000 + 1.5 uL 12 mg/mL protein. Cryoprotected in 0.1 M sodium citrate pH 3.5, 0.15 M lithium sulfate, 16% (w/v) PEG 6000, 30% (v/v) ethylene glycol. |