7FXP

Crystal Structure of human FABP4 in complex with (Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid, i.e. SMILES c1(c(cc(cc1)Br)Cl)NC(=O)/C=C\C(=O)O with IC50=3.4 microM

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	2010-07-12
Detector	PSI PILATUS 6M
Wavelength(s)	0.800000
Spacegroup name	P 21 21 21
Unit cell lengths	32.727, 54.133, 74.198
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.100 - 1.050
R-factor	0.1457
Rwork	0.145
R-free	0.16560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.020
RMSD bond angle	2.154
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.100	37.100	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmerge	0.063	0.033	1.266
Rmeas	0.069	0.036	1.376
Total number of observations	402439
Number of reflections	62369	810	4538
<I/σ(I)>	12.92	40.21	1.53
Completeness [%]	99.9	99.6	99.9
Redundancy	6.453	6.141	6.557
CC(1/2)	0.999	0.998	0.599

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