6LJX

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	2019-05-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	32.395, 53.701, 75.153
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.788 - 1.750
R-factor	0.1888
Rwork	0.186
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nnt
RMSD bond length	0.006
RMSD bond angle	0.768
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	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.123	0.083	1.448
Rmeas	0.128	0.087	1.526
Rpim	0.036	0.024	0.475
Total number of observations	243722
Number of reflections	19830	1108	973
<I/σ(I)>	5.6
Completeness [%]	100.0	99.8	100
Redundancy	12.3	11.6	10
CC(1/2)		0.996	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.4 M trisodium citrate, PH 7.5