8GEM

Crystal structure of human cellular retinol binding protein 1 in complex with N-ethyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(1H-pyrazol-1-yl)ethanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	80
Detector technology	PIXEL
Collection date	2020-07-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	37.737, 40.058, 93.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.830 - 1.550
R-factor	0.2162
Rwork	0.214
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.505
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.830	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.039	0.887
Rmeas	0.043
Rpim	0.018	0.413
Number of reflections	21341	1055
<I/σ(I)>	17.3
Completeness [%]	99.9	100
Redundancy	6.4	6.4
CC(1/2)	1.000	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M Bis-Tris, pH 5.5 and 25% poly ethylene glycol 3350 (w/v).