8STD
S127A variant of LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with authentic substrate NaAD and soaked with CS2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-11-03 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.5498 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 118.839, 118.839, 211.289 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 78.960 - 2.650 |
R-factor | 0.2434 |
Rwork | 0.242 |
R-free | 0.27280 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.002 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.19_4092: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 84.030 | 2.750 |
High resolution limit [Å] | 2.650 | 2.650 |
Number of reflections | 44856 | 4607 |
<I/σ(I)> | 6.5 | 1.1 |
Completeness [%] | 100.0 | |
Redundancy | 6.7 | |
CC(1/2) | 0.983 | 0.380 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 100 mM magnesium formate, 20% w/v PEG 3350, 2 mM nitrilotriacetic acid neutralized to a pH of ~7.5 with sodium hydroxide, and 0.7 mM zinc sulfate, 10 mM EDTA, 10 mM Nicotinic acid adenine dinucleotide sodium salt, soaked with ~10-15% Carbon disulfide for 20 minutes during freezing |