8GEY

Crystal structure of human cellular retinol binding protein 1 in complex with 4-(hydroxymethyl)-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]piperidin-4-ol

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	2020-06-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	37.477, 43.018, 89.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.750 - 1.300
R-factor	0.1639
Rwork	0.163
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6e5l
RMSD bond length	0.017
RMSD bond angle	1.612
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]	43.020	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.091	0.755
Rmeas	0.110	0.641
Rpim	0.045	0.512
Number of reflections	36077	1765
<I/σ(I)>	11.4	2
Completeness [%]	99.4	96.9
Redundancy	5.7
CC(1/2)	0.996	0.670

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)