5Y0X

Crystal structure of human FABP4 complexed with ligand 2-fluoro-3-((4-methoxynaphthalene)-1-sulfonamido)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9778
Spacegroup name	P 21 21 21
Unit cell lengths	32.737, 53.994, 75.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.918 - 1.604
R-factor	0.1916
Rwork	0.189
R-free	0.23210
RMSD bond length	0.006
RMSD bond angle	0.824
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.091	0.054	0.392
Rmeas	0.095	0.057	0.414
Rpim	0.028	0.018	0.131
Total number of observations	190676
Number of reflections	17836
<I/σ(I)>	9.5
Completeness [%]	97.9	99.6	90.8
Redundancy	10.7	10.2	7.5
CC(1/2)		0.995	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.6M trisodium citrate, PH6.5