8GEU

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	37.151, 37.880, 101.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.910 - 1.470
R-factor	0.1832
Rwork	0.182
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.216
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]	37.880	1.490
High resolution limit [Å]	1.470	1.470
Rmerge	0.096	0.560
Rmeas	0.100	0.700
Rpim	0.046	0.397
Number of reflections	25069	1162
<I/σ(I)>	20.6	4.2
Completeness [%]	98.8	94.5
Redundancy	5.8
CC(1/2)	0.990	0.762

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)