6LJS

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	32.291, 53.814, 75.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.816 - 1.750
R-factor	0.1846
Rwork	0.182
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nnt
RMSD bond length	0.005
RMSD bond angle	0.759
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	0.140	0.086	1.123
Rmeas	0.147	0.090	1.188
Rpim	0.042	0.026	0.378
Total number of observations	235877
Number of reflections	19784	1105	984
<I/σ(I)>	6.1
Completeness [%]	100.0	99.7	100
Redundancy	11.9	11.6	9.5
CC(1/2)		0.996	0.756

Crystallization Conditions

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