6LJT

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	2018-07-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	32.353, 53.977, 75.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.510 - 1.450
R-factor	0.1842
Rwork	0.183
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nnt
RMSD bond length	0.005
RMSD bond angle	0.784
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	1.320
High resolution limit [Å]	1.300	3.530	1.300
Rmerge	0.113	0.070	0.645
Rmeas	0.118	0.073	0.752
Rpim	0.034	0.021	0.376
Total number of observations	320943
Number of reflections	30165	1818	815
<I/σ(I)>	8.3
Completeness [%]	91.5	99.9	51.1
Redundancy	10.6	11.8	2.9
CC(1/2)		0.995	0.706

Crystallization Conditions

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