6LJW

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	32.298, 53.888, 75.281
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.858 - 1.400
R-factor	0.1994
Rwork	0.198
R-free	0.23160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nnt
RMSD bond length	0.006
RMSD bond angle	0.764
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	0.050	0.026	0.386
Rmeas	0.053	0.027	0.414
Rpim	0.015	0.008	0.144
Total number of observations	353338
Number of reflections	29409	1640	1290
<I/σ(I)>	8
Completeness [%]	99.0	99.8	89.3
Redundancy	12	12.2	7.4
CC(1/2)		0.999	0.940

Crystallization Conditions

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