9RKO

Langerin in complex with Thiazolopyrimidine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-08
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.96770
Spacegroup name	P 1 21 1
Unit cell lengths	35.172, 81.751, 52.195
Unit cell angles	90.00, 104.70, 90.00

Refinement procedure

Resolution	50.490 - 1.890
R-factor	0.1815
Rwork	0.180
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.643
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.490	1.919
High resolution limit [Å]	1.886	1.886
Rmerge	0.134
Number of reflections	44465	7826
<I/σ(I)>	10.4
Completeness [%]	98.7	99.7
Redundancy	6.7
CC(1/2)	0.995	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris pH 8.0, 5% PEG 6000