7G0H

Crystal Structure of human FABP4 in complex with (2R,3R)-2-(phenoxymethyl)-1-phenyl-pyrrolidine-3-carboxylic acid, i.e. SMILES C1C[C@H]([C@@H](N1c1ccccc1)COc1ccccc1)C(=O)O with IC50=0.168 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	2012-02-27
Detector	PSI PILATUS 6M
Wavelength(s)	0.999850
Spacegroup name	P 21 21 21
Unit cell lengths	32.667, 53.528, 74.591
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.480 - 1.460
R-factor	0.1331
Rwork	0.130
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.018
RMSD bond angle	1.966
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0018)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.490	43.480	1.500
High resolution limit [Å]	1.460	6.530	1.460
Rmerge	0.076	0.046	0.851
Rmeas	0.084	0.051	0.976
Total number of observations	142032
Number of reflections	23233	321	1484
<I/σ(I)>	13.4	31.2	1.95
Completeness [%]	98.5	99.1	86.9
Redundancy	6.07	5.128	3.98
CC(1/2)	0.998	0.997	0.631

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