8GDM

Crystal structure of human cellular retinol binding protein 1 in complex with {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]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)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	37.349, 39.015, 94.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.040 - 1.800
R-factor	0.185
Rwork	0.183
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6e5l
RMSD bond length	0.005
RMSD bond angle	0.944
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASES
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.030	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.067	0.713
Rmeas	0.088
Rpim	0.056	0.588
Number of reflections	13005	737
<I/σ(I)>	9.1	1.8
Completeness [%]	97.8	99.2
Redundancy	3.8	4
CC(1/2)	0.990	0.764

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)