7FXZ

Crystal Structure of human FABP4 in complex with 4-hexylsulfanyl-1-(3-pyridylmethyl)-6-sulfanyl-1,3,5-triazin-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-11-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	P 21 21 21
Unit cell lengths	32.813, 53.748, 74.709
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.670 - 1.030
R-factor	0.1468
Rwork	0.145
R-free	0.17540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.025
RMSD bond angle	2.238
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.670	30.670	1.060
High resolution limit [Å]	1.030	4.610	1.030
Rmerge	0.054	0.023	1.754
Rmeas	0.060	0.025	1.898
Total number of observations	436157
Number of reflections	66109	863	4813
<I/σ(I)>	13.87	73.68	1.04
Completeness [%]	99.8	99.4	99.4
Redundancy	6.53	6.329	6.774
CC(1/2)	1.000	0.999	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368