6LJU

Crystal structure of human FABP4 in complex with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	32.388, 53.844, 75.294
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.797 - 1.500
R-factor	0.1765
Rwork	0.175
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nnt
RMSD bond length	0.005
RMSD bond angle	0.728
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.370
High resolution limit [Å]	1.350	3.660	1.350
Rmerge	0.067	0.031	0.597
Rmeas	0.070	0.032	0.635
Rpim	0.020	0.009	0.210
Total number of observations	351734
Number of reflections	29706	1645	1396
<I/σ(I)>	8
Completeness [%]	99.7	99.9	96.2
Redundancy	11.8	11.7	8.5
CC(1/2)		0.999	0.870

Crystallization Conditions

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