7ER3

Crystal structure of beta-lactoglobulin complexed with chloroquine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2020-11-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9779
Spacegroup name	C 1 2 1
Unit cell lengths	150.118, 66.953, 78.044
Unit cell angles	90.00, 111.74, 90.00

Refinement procedure

Resolution	29.595 - 2.598
R-factor	0.2514
Rwork	0.247
R-free	0.32440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5io6
Data reduction software	HKL-3000 (3.27)
Data scaling software	HKL-3000
Refinement software	PHENIX (v1.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.595	2.691
High resolution limit [Å]	2.598	2.598
Number of reflections	21922	21922
<I/σ(I)>	6.1
Completeness [%]	98.0
Redundancy	1.8
CC(1/2)	0.961	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION, RECRYSTALLIZATION		293	1000 mM Sodium citrate tribasic, 100 mM Tris-HCl (pH 7.0) and 200 mM Sodium chloride